4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

C15H12BrNO4 — CID 79192686

IUPAC4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)c1cc2cccc(Br)c2o1
InChIInChI=1S/C15H12BrNO4/c16-11-3-1-2-8-7-12(21-13(8)11)14(18)17-10-5-4-9(6-10)15(19)20/h1-5,7,9-10H,6H2,(H,17,18)(H,19,20)
InChIKeyIXMBLBDAOBURHQ-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.95
Rot. Bonds3

About 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79192686) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79192686
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)c1cc2cccc(Br)c2o1
InChIInChI=1S/C15H12BrNO4/c16-11-3-1-2-8-7-12(21-13(8)11)14(18)17-10-5-4-9(6-10)15(19)20/h1-5,7,9-10H,6H2,(H,17,18)(H,19,20)
InChIKeyIXMBLBDAOBURHQ-UHFFFAOYSA-N
XLogP2.95
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzofuran-2-carboxamide
CID 111696730
2-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 64813713
N-(2-aminocyclopentyl)-7-bromo-1-benzofuran-2-carboxamide
CID 63251543
7-bromo-N-(4-methylcyclohexyl)-1-benzofuran-2-carboxamide
CID 38911138
4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79208530
7-bromo-N-cyclopentyloxy-1-benzofuran-2-carboxamide
CID 83202941
7-bromo-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide
CID 106995228
7-bromo-N-[2-(cyclopropylamino)ethyl]-1-benzofuran-2-carboxamide
CID 62663828
N-(1-benzylpiperidin-4-yl)-7-bromo-1-benzofuran-2-carboxamide
CID 55688262
N-benzyl-7-bromo-1-benzofuran-2-carboxamide
CID 38885383
(1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid
CID 18657670
4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 107997987

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79192686) is 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is O=C(NC1C=CC(C(=O)O)C1)c1cc2cccc(Br)c2o1.
What is the InChIKey of 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is IXMBLBDAOBURHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c16-11-3-1-2-8-7-12(21-13(8)11)14(18)17-10-5-4-9(6-10)15(19)20/h1-5,7,9-10H,6H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 350.17 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79192686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).