2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid

C13H12F2N2O3 — CID 79207142

IUPAC2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid
SMILESNC1C=CC(C(=O)Nc2cc(F)c(F)cc2C(=O)O)C1
InChIInChI=1S/C13H12F2N2O3/c14-9-4-8(13(19)20)11(5-10(9)15)17-12(18)6-1-2-7(16)3-6/h1-2,4-7H,3,16H2,(H,17,18)(H,19,20)
InChIKeyPTUOQIPMZUNXED-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.50
Rot. Bonds3

About 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid

2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid (PubChem CID 79207142) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid
PubChem CID79207142
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid
SMILESNC1C=CC(C(=O)Nc2cc(F)c(F)cc2C(=O)O)C1
InChIInChI=1S/C13H12F2N2O3/c14-9-4-8(13(19)20)11(5-10(9)15)17-12(18)6-1-2-7(16)3-6/h1-2,4-7H,3,16H2,(H,17,18)(H,19,20)
InChIKeyPTUOQIPMZUNXED-UHFFFAOYSA-N
XLogP1.50
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid
CID 79207584
4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid
CID 79208389
2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-5-methoxybenzoic acid
CID 115411484
4-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopent-2-ene-1-carboxamide
CID 79207710
4-amino-N-(2-bromo-4-chlorophenyl)cyclopent-2-ene-1-carboxamide
CID 81263521
2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-6-chlorobenzoic acid
CID 79208298
4-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopent-2-ene-1-carboxamide
CID 79209500
4-amino-N-(5-chloro-2-cyanophenyl)cyclopent-2-ene-1-carboxamide
CID 79211095
4-amino-N-(2-bromo-4-methylphenyl)cyclopent-2-ene-1-carboxamide
CID 79211222
4,5-difluoro-2-hydrazinylbenzoic acid
CID 83235980
4-amino-N-(2,3-dimethylphenyl)cyclopent-2-ene-1-carboxamide
CID 79211393
4-amino-N-(3-fluoro-5-methoxyphenyl)cyclopent-2-ene-1-carboxamide
CID 114263126

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid (CID 79207142) is 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid is NC1C=CC(C(=O)Nc2cc(F)c(F)cc2C(=O)O)C1.
What is the InChIKey of 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid?
The InChIKey is PTUOQIPMZUNXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c14-9-4-8(13(19)20)11(5-10(9)15)17-12(18)6-1-2-7(16)3-6/h1-2,4-7H,3,16H2,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid?
2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid is sourced from PubChem (CID 79207142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).