6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H16ClNO3 — CID 588270

IUPAC6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1Cl
InChIInChI=1S/C15H16ClNO3/c1-9-6-7-10(8-13(9)16)17-14(18)11-4-2-3-5-12(11)15(19)20/h2-3,6-8,11-12H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyYPFYXQWSXYLTBQ-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.25
Rot. Bonds3

About 6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 588270) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID588270
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1Cl
InChIInChI=1S/C15H16ClNO3/c1-9-6-7-10(8-13(9)16)17-14(18)11-4-2-3-5-12(11)15(19)20/h2-3,6-8,11-12H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyYPFYXQWSXYLTBQ-UHFFFAOYSA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.25
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

6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785692
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56814764
(1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94599129
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
(1R,6S)-6-[(3,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6942206
(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40872987
3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
CID 747110
(1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39729016
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 588270) is 6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1Cl.
What is the InChIKey of 6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YPFYXQWSXYLTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-9-6-7-10(8-13(9)16)17-14(18)11-4-2-3-5-12(11)15(19)20/h2-3,6-8,11-12H,4-5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 588270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).