Methyl 5-nitro-1H-pyrrole-2-carboxylate
PubChem CID
23278377
Structure
Molecular Formula
Synonyms
- Methyl 5-nitro-1H-pyrrole-2-carboxylate
- 13138-73-3
- 1H-Pyrrole-2-carboxylic acid, 5-nitro-, methyl ester
- 2-(Methoxycarbonyl)-5-nitro-1H-pyrrole
- MFCD09743413
Molecular Weight
170.12 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2007-12-05
- Modify:2025-01-04
Chemical Structure Depiction
methyl 5-nitro-1H-pyrrole-2-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C6H6N2O4/c1-12-6(9)4-2-3-5(7-4)8(10)11/h2-3,7H,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
ROJHSLVRAQKAKW-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
COC(=O)C1=CC=C(N1)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C6H6N2O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- Methyl 5-nitro-1H-pyrrole-2-carboxylate
- 13138-73-3
- 1H-Pyrrole-2-carboxylic acid, 5-nitro-, methyl ester
- 2-(Methoxycarbonyl)-5-nitro-1H-pyrrole
- MFCD09743413
- DTXSID00632426
- SCHEMBL8102402
- DTXCID70583178
- ROJHSLVRAQKAKW-UHFFFAOYSA-N
- methyl 5-nitro-2-pyrrolecarboxylate
- AKOS009513281
- AKOS015898317
- SB63933
- Methyl5-nitro-1H-pyrrole-2-carboxylate
- AS-69069
- DA-32285
- SY322736
- CS-0061849
- F14208
- EN300-1721247
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
170.12 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
1.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
170.03275668 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
170.03275668 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
87.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
200
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)
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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=ROJHSLVRAQKAKW-UHFFFAOYSA-N
- 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 5-nitro-1H-pyrrole-2-carboxylatehttps://commonchemistry.cas.org/detail?cas_rn=13138-73-3
- EPA DSSToxMethyl 5-nitro-1H-pyrrole-2-carboxylatehttps://comptox.epa.gov/dashboard/DTXSID00632426
- Japan Chemical Substance Dictionary (Nikkaji)
- SpectraBase5-nitropyrrole-2-carboxylic acid, methyl esterhttps://spectrabase.com/spectrum/6YnvQeQwFsT2-METHOXYCARBONYL-5-NITRO-PYRROLEhttps://spectrabase.com/spectrum/2kkvwNzpDYC5-NITROPYRROLE-2-CARBOXYLIC ACID, METHYL ESTERhttps://spectrabase.com/spectrum/56BVMK3hOtT
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- WikidataMethyl 5-nitro-1H-pyrrole-2-carboxylatehttps://www.wikidata.org/wiki/Q82540005
- PubChem
- PATENTSCOPE (WIPO)SID 389108190https://pubchem.ncbi.nlm.nih.gov/substance/389108190
CONTENTS