4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid

C13H12N4O5 — CID 22096757

IUPAC4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1cc(C(=O)O)ccc1N
InChIInChI=1S/C13H12N4O5/c1-16-6-8(17(21)22)5-11(16)12(18)15-10-4-7(13(19)20)2-3-9(10)14/h2-6H,14H2,1H3,(H,15,18)(H,19,20)
InChIKeyILKSITUCTMCCLU-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.47
Rot. Bonds4

About 4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid

4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid (PubChem CID 22096757) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is 4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid
PubChem CID22096757
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Name4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1cc(C(=O)O)ccc1N
InChIInChI=1S/C13H12N4O5/c1-16-6-8(17(21)22)5-11(16)12(18)15-10-4-7(13(19)20)2-3-9(10)14/h2-6H,14H2,1H3,(H,15,18)(H,19,20)
InChIKeyILKSITUCTMCCLU-UHFFFAOYSA-N
XLogP1.47
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102003
N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 43599966
N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 43639733
N-(4-bromo-2-ethylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 80999065
dimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate
CID 155810558
1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea
CID 118706462
1-methyl-4-nitro-N-(1H-pyrazol-5-yl)pyrrole-2-carboxamide
CID 61393253
methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 59440204
2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 79806134
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide
CID 18102066
N-(6-chloro-2-pyridinyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115683304

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid (CID 22096757) is 4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid is Cn1cc([N+](=O)[O-])cc1C(=O)Nc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid?
The InChIKey is ILKSITUCTMCCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-16-6-8(17(21)22)5-11(16)12(18)15-10-4-7(13(19)20)2-3-9(10)14/h2-6H,14H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid?
4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid has a molecular weight of 304.26 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 22096757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).