4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid

C6H6N2O4 — CID 141414664

IUPAC4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid
SMILESCc1c[nH]c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O4/c1-3-2-7-4(6(9)10)5(3)8(11)12/h2,7H,1H3,(H,9,10)
InChIKeyOWMOPDANYIGCFL-UHFFFAOYSA-N
MW170.12 g/mol
LogP0.93
Rot. Bonds2

About 4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid

4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid (PubChem CID 141414664) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid
PubChem CID141414664
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid
SMILESCc1c[nH]c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O4/c1-3-2-7-4(6(9)10)5(3)8(11)12/h2,7H,1H3,(H,9,10)
InChIKeyOWMOPDANYIGCFL-UHFFFAOYSA-N
XLogP0.93
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid
CID 131884124
6-chloro-3-methyl-2-nitrobenzoic acid
CID 130611710
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
bis(3,4-dimethyl-1H-pyrrol-2-yl)methanone
CID 119030521
4-bromo-2,5-dimethyl-3-nitrobenzoic acid
CID 89052695
sodium 3-carboxy-2-methyl-4,5-dinitrophenolate
CID 88791024
4-cyano-2-methyl-3-nitrobenzoic acid
CID 131609575
4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid
CID 90039244
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid (CID 141414664) is 4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid is Cc1c[nH]c(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid?
The InChIKey is OWMOPDANYIGCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c1-3-2-7-4(6(9)10)5(3)8(11)12/h2,7H,1H3,(H,9,10).
What are the key properties of 4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid?
4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid has a molecular weight of 170.12 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 141414664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).