5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid

C14H11ClN2O4 — CID 60862715

IUPAC5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid
SMILESCC(=O)c1c[nH]c(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C14H11ClN2O4/c1-7(18)8-4-12(16-6-8)13(19)17-9-2-3-11(15)10(5-9)14(20)21/h2-6,16H,1H3,(H,17,19)(H,20,21)
InChIKeyKASYQZXMAZMRFS-UHFFFAOYSA-N
MW306.71 g/mol
LogP2.82
Rot. Bonds4

About 5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid

5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid (PubChem CID 60862715) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is 5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid
PubChem CID60862715
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid
SMILESCC(=O)c1c[nH]c(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C14H11ClN2O4/c1-7(18)8-4-12(16-6-8)13(19)17-9-2-3-11(15)10(5-9)14(20)21/h2-6,16H,1H3,(H,17,19)(H,20,21)
InChIKeyKASYQZXMAZMRFS-UHFFFAOYSA-N
XLogP2.82
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide
CID 86830483
4-acetyl-N-(4-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide
CID 9180228
4-acetyl-N-(3-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 9072337
2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid
CID 85472718
2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 60748503
4-acetyl-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide
CID 9073769
4-acetyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide
CID 25443905
4-acetyl-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide
CID 24502660
4-acetyl-N-(3-chloro-2-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 9090081
5-[[4-(acetamidomethyl)benzoyl]amino]-2-chlorobenzoic acid
CID 39164495
4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide
CID 18168150
4-acetyl-N-quinolin-6-yl-1H-pyrrole-2-carboxamide
CID 60555786

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid (CID 60862715) is 5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid is CC(=O)c1c[nH]c(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid?
The InChIKey is KASYQZXMAZMRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c1-7(18)8-4-12(16-6-8)13(19)17-9-2-3-11(15)10(5-9)14(20)21/h2-6,16H,1H3,(H,17,19)(H,20,21).
What are the key properties of 5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid?
5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid has a molecular weight of 306.71 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid is sourced from PubChem (CID 60862715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).