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

C13H12FNO3 — CID 103791574

IUPAC4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC=CC2)cc1F
InChIInChI=1S/C13H12FNO3/c14-11-7-9(5-6-10(11)13(17)18)15-12(16)8-3-1-2-4-8/h1-2,5-8H,3-4H2,(H,15,16)(H,17,18)
InChIKeyXGHZBYQXFTZQNX-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.43
Rot. Bonds3

About 4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid

4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid (PubChem CID 103791574) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid
PubChem CID103791574
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC=CC2)cc1F
InChIInChI=1S/C13H12FNO3/c14-11-7-9(5-6-10(11)13(17)18)15-12(16)8-3-1-2-4-8/h1-2,5-8H,3-4H2,(H,15,16)(H,17,18)
InChIKeyXGHZBYQXFTZQNX-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'}

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Related Compounds

5-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid
CID 64766907
4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid
CID 114002377
2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid
CID 107795041
N-(4-bromo-3-fluorophenyl)cyclohex-3-ene-1-carboxamide
CID 65430122
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242
2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid
CID 79530221
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
N-(4-chloro-3-hydroxyphenyl)cyclopent-3-ene-1-carboxamide
CID 64788068
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
4-[(3-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 107793077
2-fluoro-4-[(4-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 107793053
2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid
CID 107796479

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid?
The IUPAC name of 4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid (CID 103791574) is 4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid?
The canonical SMILES for 4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid is O=C(O)c1ccc(NC(=O)C2CC=CC2)cc1F.
What is the InChIKey of 4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid?
The InChIKey is XGHZBYQXFTZQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c14-11-7-9(5-6-10(11)13(17)18)15-12(16)8-3-1-2-4-8/h1-2,5-8H,3-4H2,(H,15,16)(H,17,18).
What are the key properties of 4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid?
4-(cyclopent-3-ene-1-carbonylamino)-2-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 4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid is sourced from PubChem (CID 103791574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).