1-Chloro-2,3-indoledione
PubChem CID
137777
Structure
Molecular Formula
Synonyms
- 1-Chloro-2,3-indoledione
- 2959-03-7
- Chloroisatin
- 1-Chloroindoline-2,3-dione
- 1-chloroindole-2,3-dione
Molecular Weight
181.57 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-27
- Modify:2025-01-11
Chemical Structure Depiction
1-chloroindole-2,3-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C8H4ClNO2/c9-10-6-4-2-1-3-5(6)7(11)8(10)12/h1-4H
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
ZGPFGHSOYPBCGI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C1=CC=C2C(=C1)C(=O)C(=O)N2Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C8H4ClNO2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
2959-03-7
- 1-Chloro-2,3-indoledione
- 2959-03-7
- Chloroisatin
- 1-Chloroindoline-2,3-dione
- 1-chloroindole-2,3-dione
- Isatinchlorid
- 1-Chloro-1H-indole-2,3-dione
- MFCD00043698
- Isatin-based compound, 4
- SCHEMBL995401
- CHEMBL222999
- BDBM22784
- DTXSID90183770
- ZGPFGHSOYPBCGI-UHFFFAOYSA-N
- 1-Chloro-1H-indole-2,3-dione #
- AKOS006272615
- SB64710
- DB-080831
- 1-chloro-2,3-dihydro-1H-indole-2,3-dione
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
181.57 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
180.9930561 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
180.9930561 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
37.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
241
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)
NIST Number
135503
Library
Main library
Total Peaks
65
m/z Top Peak
153
m/z 2nd Highest
63
m/z 3rd Highest
125
Thumbnail
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ZGPFGHSOYPBCGI-UHFFFAOYSA-N
- BindingDBLICENSEAll data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).https://www.bindingdb.org/rwd/bind/info.jsp1-chloro-2,3-dihydro-1H-indole-2,3-dionehttps://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=22784
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- ChemIDplus1-Chloro-2,3-indoledionehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0002959037ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox1-Chloro-2,3-indoledionehttps://comptox.epa.gov/dashboard/DTXSID90183770CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law1-Chloro-2,3-indoledionehttp://www.nist.gov/srd/nist1a.cfm
- Springer Nature
- Wikidata1-Chloro-2,3-indoledionehttps://www.wikidata.org/wiki/Q83054593
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 394602933https://pubchem.ncbi.nlm.nih.gov/substance/394602933
CONTENTS