Methyl 2-acetyloxy-3-nitrobenzoate
PubChem CID
607506
Structure
Molecular Formula
Synonyms
- 22621-42-7
- methyl 2-acetyloxy-3-nitrobenzoate
- 2-Acetyloxy-3-nitrobenzoic acid methyl ester
- 2-(Acetyloxy)-3-nitrobenzoic Acid Methyl Ester
- 3-Nitrosalicylic Acid Methyl Ester Acetate
Molecular Weight
239.18 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2024-12-07
Chemical Structure Depiction
methyl 2-acetyloxy-3-nitrobenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C10H9NO6/c1-6(12)17-9-7(10(13)16-2)4-3-5-8(9)11(14)15/h3-5H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
WGKSBSULRFMNQF-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(=O)OC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C10H9NO6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 22621-42-7
- methyl 2-acetyloxy-3-nitrobenzoate
- 2-Acetyloxy-3-nitrobenzoic acid methyl ester
- 2-(Acetyloxy)-3-nitrobenzoic Acid Methyl Ester
- 3-Nitrosalicylic Acid Methyl Ester Acetate
- Methyl 2-acetoxy-3-nitrobenzoate
- DTXSID20345844
- Salicylic acid, 3-nitro-, methyl ester, acetate (ester)
- WGKSBSULRFMNQF-UHFFFAOYSA-N
- Methyl 2-(acetyloxy)-3-nitrobenzoate #
- DB-260091
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
239.18 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
239.04298701 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
239.04298701 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
98.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
323
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Methyl 2-(acetyloxy)-3-nitrobenzoatehttps://commonchemistry.cas.org/detail?cas_rn=22621-42-7
- EPA DSSToxmethyl 2-acetyloxy-3-nitrobenzoatehttps://comptox.epa.gov/dashboard/DTXSID20345844
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawSalicylic acid, 3-nitro-, methyl ester, acetate (ester)http://www.nist.gov/srd/nist1a.cfm
- SpectraBaseSalicylic acid, 3-nitro-, methyl ester, acetate (ester)https://spectrabase.com/spectrum/1PCfEoe89QV
- Wikidatamethyl 2-acetyloxy-3-nitrobenzoatehttps://www.wikidata.org/wiki/Q82118601
- PubChem
CONTENTS