6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C16H18ClNO3 — CID 3246802

IUPAC6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2cccc(Cl)c2)C(C(=O)O)C1
InChIInChI=1S/C16H18ClNO3/c1-9-6-13(14(16(20)21)7-10(9)2)15(19)18-12-5-3-4-11(17)8-12/h3-5,8,13-14H,6-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyKOTAEYIGZGZJQW-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.73
Rot. Bonds3

About 6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 3246802) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID3246802
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2cccc(Cl)c2)C(C(=O)O)C1
InChIInChI=1S/C16H18ClNO3/c1-9-6-13(14(16(20)21)7-10(9)2)15(19)18-12-5-3-4-11(17)8-12/h3-5,8,13-14H,6-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyKOTAEYIGZGZJQW-UHFFFAOYSA-N
XLogP3.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.73
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

VU0155041
CID 888023
2-((3-Chloro-4-methylphenyl)carbamoyl)cyclohexane-1-carboxylic acid
CID 2856466
3-[(3-Chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829238
2-[(3-Chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 2886294
2-[(4-Chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 294983
6-[(2,5-Dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2930332
2-{[(2,4-Dichlorophenyl)amino]carbonyl}cyclohexanecarboxylic acid
CID 3241970
4-[(3-Chlorophenyl)amino]-4-oxobutanoic acid
CID 749489
4-(5-Chloro-2-methylanilino)-4-oxobutanoic acid
CID 693078
3-(4-Chloro-benzyl)-N-(2,5-dichloro-phenyl)-succinamic acid
CID 3107437
2-{[(2,3-Dichlorophenyl)amino]carbonyl}cyclohexanecarboxylic acid
CID 2838184
2-((2-Chlorophenyl)carbamoyl)cyclohexanecarboxylic acid
CID 2838863

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 3246802) is 6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)Nc2cccc(Cl)c2)C(C(=O)O)C1.
What is the InChIKey of 6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is KOTAEYIGZGZJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-9-6-13(14(16(20)21)7-10(9)2)15(19)18-12-5-3-4-11(17)8-12/h3-5,8,13-14H,6-7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3246802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).