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

C12H9ClN2O3 — CID 28741856

IUPAC3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cc(Cl)c[nH]2)c1
InChIInChI=1S/C12H9ClN2O3/c13-8-5-10(14-6-8)11(16)15-9-3-1-2-7(4-9)12(17)18/h1-6,14H,(H,15,16)(H,17,18)
InChIKeyRMRNLQRZRRBODL-UHFFFAOYSA-N
MW264.67 g/mol
LogP2.62
Rot. Bonds3

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

3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid (PubChem CID 28741856) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid
PubChem CID28741856
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cc(Cl)c[nH]2)c1
InChIInChI=1S/C12H9ClN2O3/c13-8-5-10(14-6-8)11(16)15-9-3-1-2-7(4-9)12(17)18/h1-6,14H,(H,15,16)(H,17,18)
InChIKeyRMRNLQRZRRBODL-UHFFFAOYSA-N
XLogP2.62
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907591
4-chloro-N-(3-ethoxyphenyl)-1H-pyrrole-2-carboxamide
CID 47340946
4-chloro-N-[3-(3-ethoxypropylcarbamoyl)phenyl]-1H-pyrrole-2-carboxamide
CID 51090386
4-chloro-N-(4-chloro-3-hydroxyphenyl)-1H-pyrrole-2-carboxamide
CID 64787118
4-amino-N-(3-chlorophenyl)-1H-pyrrole-2-carboxamide
CID 43642230
3-[(2-chlorobenzoyl)amino]benzoic acid;hydrochloride
CID 67246588
3-[(2,6-dichloropyridine-4-carbonyl)amino]benzoic acid
CID 60657143
4-chloro-N'-(4-chlorobenzoyl)-1H-pyrrole-2-carbohydrazide
CID 18106742
3-[(3,5-dichlorophenyl)carbamoyl]benzoic acid
CID 43452757
3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid
CID 18949195
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid
CID 62867657

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid (CID 28741856) is 3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cc(Cl)c[nH]2)c1.
What is the InChIKey of 3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The InChIKey is RMRNLQRZRRBODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c13-8-5-10(14-6-8)11(16)15-9-3-1-2-7(4-9)12(17)18/h1-6,14H,(H,15,16)(H,17,18).
What are the key properties of 3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid has a molecular weight of 264.67 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 28741856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).