2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide

C15H17NO3 — CID 54734179

IUPAC2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide
SMILESCC1(C)CC(=O)C(C(=O)Nc2ccccc2)=C(O)C1
InChIInChI=1S/C15H17NO3/c1-15(2)8-11(17)13(12(18)9-15)14(19)16-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3,(H,16,19)
InChIKeySQDWNHRSJXSPSO-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.83
Rot. Bonds2

About 2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide

2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide (PubChem CID 54734179) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide.

Molecular Properties

Compound Name2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide
PubChem CID54734179
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide
SMILESCC1(C)CC(=O)C(C(=O)Nc2ccccc2)=C(O)C1
InChIInChI=1S/C15H17NO3/c1-15(2)8-11(17)13(12(18)9-15)14(19)16-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3,(H,16,19)
InChIKeySQDWNHRSJXSPSO-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide?
The IUPAC name of 2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide (CID 54734179) is 2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide.
What is the SMILES notation for 2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide?
The canonical SMILES for 2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide is CC1(C)CC(=O)C(C(=O)Nc2ccccc2)=C(O)C1.
What is the InChIKey of 2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide?
The InChIKey is SQDWNHRSJXSPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2)8-11(17)13(12(18)9-15)14(19)16-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3,(H,16,19).
What are the key properties of 2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide?
2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carboxamide is sourced from PubChem (CID 54734179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).