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

C15H16ClNO3 — CID 13388368

IUPAC6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)C(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H16ClNO3/c1-9-2-7-12(15(19)20)13(8-9)14(18)17-11-5-3-10(16)4-6-11/h2-6,12-13H,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyUINKVPCXIUMUSJ-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.34
Rot. Bonds3

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

6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 13388368) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID13388368
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)C(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H16ClNO3/c1-9-2-7-12(15(19)20)13(8-9)14(18)17-11-5-3-10(16)4-6-11/h2-6,12-13H,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyUINKVPCXIUMUSJ-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
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

(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
(1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 7064423
(1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 15051983
trans-(1S,2S)-N-(4-chlorophenyl)-2-methylcyclopropane-1-carboxamide
CID 2553201
3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3561187
2-N-(4-chlorophenyl)-1-N-(4-methylphenyl)cyclohex-4-ene-1,2-dicarboxamide
CID 18873752
(1R,6S)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802341
(1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802344
(1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7349040
(1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 896988
(1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 802021

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid (CID 13388368) is 6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid is CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is UINKVPCXIUMUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-9-2-7-12(15(19)20)13(8-9)14(18)17-11-5-3-10(16)4-6-11/h2-6,12-13H,7-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 13388368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).