4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid

C13H11F2NO3 — CID 79209546

IUPAC4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)c1ccc(F)cc1F
InChIInChI=1S/C13H11F2NO3/c14-8-2-4-10(11(15)6-8)12(17)16-9-3-1-7(5-9)13(18)19/h1-4,6-7,9H,5H2,(H,16,17)(H,18,19)
InChIKeyPTXQSJDWQMKAIN-UHFFFAOYSA-N
MW267.23 g/mol
LogP1.72
Rot. Bonds3

About 4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79209546) has the molecular formula C13H11F2NO3 and a molecular weight of 267.23 g/mol. Its IUPAC name is 4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79209546
Molecular FormulaC13H11F2NO3
Molecular Weight267.23 g/mol
Exact Mass267.07
IUPAC Name4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)c1ccc(F)cc1F
InChIInChI=1S/C13H11F2NO3/c14-8-2-4-10(11(15)6-8)12(17)16-9-3-1-7(5-9)13(18)19/h1-4,6-7,9H,5H2,(H,16,17)(H,18,19)
InChIKeyPTXQSJDWQMKAIN-UHFFFAOYSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 51.72
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-[(4-bromo-2-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79210007
4-[(3-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209105
4-[(3,4,5-trifluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209881
4-[(3-chloro-4-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 82875478
(1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid
CID 18657670
4-[(2,6-dichloropyridine-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 114036961
N-cyclobutyl-2,4-difluorobenzamide
CID 70247338
4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 104669802
4-[(3-chloropyridine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79210100
2,5-difluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide
CID 111661638
4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209780
4-[(2,6-dimethoxybenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79191926

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79209546) is 4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid is O=C(NC1C=CC(C(=O)O)C1)c1ccc(F)cc1F.
What is the InChIKey of 4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is PTXQSJDWQMKAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3/c14-8-2-4-10(11(15)6-8)12(17)16-9-3-1-7(5-9)13(18)19/h1-4,6-7,9H,5H2,(H,16,17)(H,18,19).
What are the key properties of 4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 267.23 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79209546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).