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

C12H8ClN3O5 — CID 29043252

IUPAC4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])[nH]2)c1
InChIInChI=1S/C12H8ClN3O5/c13-7-2-1-6(12(18)19)5-9(7)15-11(17)8-3-4-10(14-8)16(20)21/h1-5,14H,(H,15,17)(H,18,19)
InChIKeyDIUMCALYCZMRJL-UHFFFAOYSA-N
MW309.67 g/mol
LogP2.53
Rot. Bonds4

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

4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid (PubChem CID 29043252) has the molecular formula C12H8ClN3O5 and a molecular weight of 309.67 g/mol. Its IUPAC name is 4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
PubChem CID29043252
Molecular FormulaC12H8ClN3O5
Molecular Weight309.67 g/mol
Exact Mass309.02
IUPAC Name4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])[nH]2)c1
InChIInChI=1S/C12H8ClN3O5/c13-7-2-1-6(12(18)19)5-9(7)15-11(17)8-3-4-10(14-8)16(20)21/h1-5,14H,(H,15,17)(H,18,19)
InChIKeyDIUMCALYCZMRJL-UHFFFAOYSA-N
XLogP2.53
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 52.53
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

3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 28741848
4-chloro-3-(pyridine-4-carbonylamino)benzoic acid
CID 24688561
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
2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 43442867
N-(2-aminophenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43600066
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
4-chloro-3-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702365
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
2,2,2-trichloro-1-(5-nitro-1H-pyrrol-2-yl)ethanone
CID 12066241
3-[(3-bromo-5-chlorobenzoyl)amino]-4-chlorobenzoic acid
CID 107937708

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid (CID 29043252) is 4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid is O=C(O)c1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])[nH]2)c1.
What is the InChIKey of 4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The InChIKey is DIUMCALYCZMRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O5/c13-7-2-1-6(12(18)19)5-9(7)15-11(17)8-3-4-10(14-8)16(20)21/h1-5,14H,(H,15,17)(H,18,19).
What are the key properties of 4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid has a molecular weight of 309.67 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 29043252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).