4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid

C13H11BrF2N2O3 — CID 102854445

IUPAC4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(Nc1cc(Br)c(F)cc1F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H11BrF2N2O3/c14-8-4-11(10(16)5-9(8)15)18-13(21)17-7-2-1-6(3-7)12(19)20/h1-2,4-7H,3H2,(H,19,20)(H2,17,18,21)
InChIKeyJXGQUXFMSHZFPK-UHFFFAOYSA-N
MW361.14 g/mol
LogP2.88
Rot. Bonds3

About 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid

4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 102854445) has the molecular formula C13H11BrF2N2O3 and a molecular weight of 361.14 g/mol. Its IUPAC name is 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID102854445
Molecular FormulaC13H11BrF2N2O3
Molecular Weight361.14 g/mol
Exact Mass359.99
IUPAC Name4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(Nc1cc(Br)c(F)cc1F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H11BrF2N2O3/c14-8-4-11(10(16)5-9(8)15)18-13(21)17-7-2-1-6(3-7)12(19)20/h1-2,4-7H,3H2,(H,19,20)(H2,17,18,21)
InChIKeyJXGQUXFMSHZFPK-UHFFFAOYSA-N
XLogP2.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 107614393
4-[(3-fluoro-5-methylphenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79210577
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 102854411
4-[(3-bromo-4-methylphenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79215986
1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 99831977
4-[(5-chloro-2-methoxyphenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79191795
3-amino-N-(5-bromo-2,4-difluorophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 102853783
4-[(4-bromo-2-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79210007
4-[(3,4,5-trifluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209881
4-[(2,4-difluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209546
2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
CID 102854660
2-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 102852552

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid (CID 102854445) is 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid is O=C(Nc1cc(Br)c(F)cc1F)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is JXGQUXFMSHZFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O3/c14-8-4-11(10(16)5-9(8)15)18-13(21)17-7-2-1-6(3-7)12(19)20/h1-2,4-7H,3H2,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 361.14 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 102854445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).