2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid

C13H12FNO3 — CID 64767259

IUPAC2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1NC(=O)C1CC=CC1
InChIInChI=1S/C13H12FNO3/c14-9-6-3-7-10(11(9)13(17)18)15-12(16)8-4-1-2-5-8/h1-3,6-8H,4-5H2,(H,15,16)(H,17,18)
InChIKeyAKKUHDVYEFQKAR-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.43
Rot. Bonds3

About 2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid

2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid (PubChem CID 64767259) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid
PubChem CID64767259
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1NC(=O)C1CC=CC1
InChIInChI=1S/C13H12FNO3/c14-9-6-3-7-10(11(9)13(17)18)15-12(16)8-4-1-2-5-8/h1-3,6-8H,4-5H2,(H,15,16)(H,17,18)
InChIKeyAKKUHDVYEFQKAR-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic 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

2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid
CID 64766478
2-fluoro-6-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
CID 83192341
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid
CID 79511939
2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 113462407
N-(2-carbamothioyl-3-fluorophenyl)cyclopropanecarboxamide
CID 43580877
2-[(2-cyclopropylacetyl)amino]-6-fluorobenzoic acid
CID 43442755
2-fluoro-6-[(2-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 79389185
2-fluoro-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 43442838
2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid
CID 104517456
2-benzamido-6-fluorobenzoic acid
CID 13389963
2-[(2,2-dimethylcyclohexanecarbonyl)amino]-6-fluorobenzoic acid
CID 107175171
N-(2-iodophenyl)cyclopent-3-ene-1-carboxamide
CID 64767364

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid?
The IUPAC name of 2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid (CID 64767259) is 2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid?
The canonical SMILES for 2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid is O=C(O)c1c(F)cccc1NC(=O)C1CC=CC1.
What is the InChIKey of 2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid?
The InChIKey is AKKUHDVYEFQKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c14-9-6-3-7-10(11(9)13(17)18)15-12(16)8-4-1-2-5-8/h1-3,6-8H,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid?
2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid has a molecular weight of 249.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid is sourced from PubChem (CID 64767259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).