4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid

C13H11ClN2O3 — CID 28740773

IUPAC4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid
SMILESCn1cc(Cl)cc1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H11ClN2O3/c1-16-7-9(14)6-11(16)12(17)15-10-4-2-8(3-5-10)13(18)19/h2-7H,1H3,(H,15,17)(H,18,19)
InChIKeyATNVLFBEVQHKAE-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.63
Rot. Bonds3

About 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid

4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid (PubChem CID 28740773) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid
PubChem CID28740773
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid
SMILESCn1cc(Cl)cc1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H11ClN2O3/c1-16-7-9(14)6-11(16)12(17)15-10-4-2-8(3-5-10)13(18)19/h2-7H,1H3,(H,15,17)(H,18,19)
InChIKeyATNVLFBEVQHKAE-UHFFFAOYSA-N
XLogP2.63
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-anilinophenyl)-4-chloro-1-methylpyrrole-2-carboxamide
CID 47015100
4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethylbenzoic acid
CID 166349980
N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide
CID 114262157
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-chloro-1-methylpyrrole-2-carboxamide
CID 136521083
4-amino-N-(4-carbamoylphenyl)-1-methylpyrrole-2-carboxamide
CID 43642890
3-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazine-2-carboxylic acid
CID 63262147
4-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 28914625
4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 65432162
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
4-chloro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60804145
3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid
CID 43640030
1-methyl-2-N-[4-(methylcarbamoyl)phenyl]pyrrole-2,4-dicarboxamide
CID 136513814

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid (CID 28740773) is 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid is Cn1cc(Cl)cc1C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid?
The InChIKey is ATNVLFBEVQHKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-16-7-9(14)6-11(16)12(17)15-10-4-2-8(3-5-10)13(18)19/h2-7H,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid?
4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid has a molecular weight of 278.70 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 28740773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).