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

C13H12BrNO3 — CID 79209780

IUPAC4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)c1cccc(Br)c1
InChIInChI=1S/C13H12BrNO3/c14-10-3-1-2-8(6-10)12(16)15-11-5-4-9(7-11)13(17)18/h1-6,9,11H,7H2,(H,15,16)(H,17,18)
InChIKeyQNWXCHUSPCNRNB-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.21
Rot. Bonds3

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

4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79209780) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79209780
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)c1cccc(Br)c1
InChIInChI=1S/C13H12BrNO3/c14-10-3-1-2-8(6-10)12(16)15-11-5-4-9(7-11)13(17)18/h1-6,9,11H,7H2,(H,15,16)(H,17,18)
InChIKeyQNWXCHUSPCNRNB-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid
CID 18657670
4-[(3-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209105
4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 107997987
4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79208530
4-[(4-bromo-2-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79210007
4-[(4-amino-3-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79216940
4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209119
4-[(3-chloro-4-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 82875478
3-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043451
4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79192686
4-[(2,6-dimethoxybenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79191926
N-(2-adamantyl)-3-bromobenzamide
CID 771513

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79209780) is 4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid is O=C(NC1C=CC(C(=O)O)C1)c1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is QNWXCHUSPCNRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-10-3-1-2-8(6-10)12(16)15-11-5-4-9(7-11)13(17)18/h1-6,9,11H,7H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 310.15 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79209780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).