4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid

C13H11BrClNO3 — CID 107997987

IUPAC4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H11BrClNO3/c14-10-6-7(2-4-11(10)15)12(17)16-9-3-1-8(5-9)13(18)19/h1-4,6,8-9H,5H2,(H,16,17)(H,18,19)
InChIKeyFBQHDNRWLBAFLG-UHFFFAOYSA-N
MW344.59 g/mol
LogP2.86
Rot. Bonds3

About 4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 107997987) has the molecular formula C13H11BrClNO3 and a molecular weight of 344.59 g/mol. Its IUPAC name is 4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID107997987
Molecular FormulaC13H11BrClNO3
Molecular Weight344.59 g/mol
Exact Mass342.96
IUPAC Name4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H11BrClNO3/c14-10-6-7(2-4-11(10)15)12(17)16-9-3-1-8(5-9)13(18)19/h1-4,6,8-9H,5H2,(H,16,17)(H,18,19)
InChIKeyFBQHDNRWLBAFLG-UHFFFAOYSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.59
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209119
4-[(4-amino-3-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79216940
4-[(3-chloro-4-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 82875478
4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209780
4-[(6-chloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209667
4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209097
4-[(2-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209654
4-[(3-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209105
4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79208530
3-bromo-4-chloro-N-(3-methylcyclobutyl)benzamide
CID 103842108
4-[(4-fluoro-3-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79210093
2-[(3-bromo-4-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 114025733

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 107997987) is 4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid is O=C(NC1C=CC(C(=O)O)C1)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is FBQHDNRWLBAFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO3/c14-10-6-7(2-4-11(10)15)12(17)16-9-3-1-8(5-9)13(18)19/h1-4,6,8-9H,5H2,(H,16,17)(H,18,19).
What are the key properties of 4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 344.59 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 107997987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).