6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H17NO4 — CID 45330903

IUPAC6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)c1ccccc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H17NO4/c1-10(18)11-6-4-5-9-14(11)17-15(19)12-7-2-3-8-13(12)16(20)21/h2-6,9,12-13H,7-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyXYUSNNPERDKQNG-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.49
Rot. Bonds4

About 6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 45330903) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID45330903
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)c1ccccc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H17NO4/c1-10(18)11-6-4-5-9-14(11)17-15(19)12-7-2-3-8-13(12)16(20)21/h2-6,9,12-13H,7-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyXYUSNNPERDKQNG-UHFFFAOYSA-N
XLogP2.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8893563
(1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 34355646
6-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331349
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829
6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982144
2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 23474978
6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42950232
(1R,6R)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981987
(1S,6S)-6-[[2-(2-phenylethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1236317
(1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981989

Frequently Asked Questions

What is the IUPAC name of 6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 45330903) is 6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(=O)c1ccccc1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XYUSNNPERDKQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10(18)11-6-4-5-9-14(11)17-15(19)12-7-2-3-8-13(12)16(20)21/h2-6,9,12-13H,7-8H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 45330903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).