3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid

C13H11N3O5 — CID 28741848

IUPAC3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C13H11N3O5/c1-7-6-8(13(18)19)2-3-9(7)15-12(17)10-4-5-11(14-10)16(20)21/h2-6,14H,1H3,(H,15,17)(H,18,19)
InChIKeyWTIKIVUJGMVJBH-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.18
Rot. Bonds4

About 3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid

3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid (PubChem CID 28741848) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
PubChem CID28741848
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C13H11N3O5/c1-7-6-8(13(18)19)2-3-9(7)15-12(17)10-4-5-11(14-10)16(20)21/h2-6,14H,1H3,(H,15,17)(H,18,19)
InChIKeyWTIKIVUJGMVJBH-UHFFFAOYSA-N
XLogP2.18
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 29043252
N-(2-hydroxy-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 61269945
N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43246936
3-methyl-4-[(4-methylbenzoyl)amino]benzoic acid
CID 16777399
4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 28741924
5-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pyridine-3-carboxylic acid
CID 63153896
4-methyl-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 114915001
2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 43442867
4-[(2,6-dihydroxybenzoyl)amino]-3-methylbenzoic acid
CID 107687790
N-(2-aminophenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43600066
3-methyl-4-(pyridazine-4-carbonylamino)benzoic acid
CID 113352863
4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid
CID 43701836

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid (CID 28741848) is 3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of 3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The InChIKey is WTIKIVUJGMVJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-7-6-8(13(18)19)2-3-9(7)15-12(17)10-4-5-11(14-10)16(20)21/h2-6,14H,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 28741848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).