4-methyl-4-phenylcyclohexa-2,5-dien-1-one

C13H12O — CID 4156762

IUPAC4-methyl-4-phenylcyclohexa-2,5-dien-1-one
SMILESCC1(c2ccccc2)C=CC(=O)C=C1
InChIInChI=1S/C13H12O/c1-13(9-7-12(14)8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyNRVYQWOHUGLXOW-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.64
Rot. Bonds1

About 4-methyl-4-phenylcyclohexa-2,5-dien-1-one

4-methyl-4-phenylcyclohexa-2,5-dien-1-one (PubChem CID 4156762) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-methyl-4-phenylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-methyl-4-phenylcyclohexa-2,5-dien-1-one
PubChem CID4156762
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name4-methyl-4-phenylcyclohexa-2,5-dien-1-one
SMILESCC1(c2ccccc2)C=CC(=O)C=C1
InChIInChI=1S/C13H12O/c1-13(9-7-12(14)8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyNRVYQWOHUGLXOW-UHFFFAOYSA-N
XLogP2.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-methyl-4-phenylcyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-phenylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-methyl-4-phenylcyclohexa-2,5-dien-1-one (CID 4156762) is 4-methyl-4-phenylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-methyl-4-phenylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-methyl-4-phenylcyclohexa-2,5-dien-1-one is CC1(c2ccccc2)C=CC(=O)C=C1.
What is the InChIKey of 4-methyl-4-phenylcyclohexa-2,5-dien-1-one?
The InChIKey is NRVYQWOHUGLXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O/c1-13(9-7-12(14)8-10-13)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of 4-methyl-4-phenylcyclohexa-2,5-dien-1-one?
4-methyl-4-phenylcyclohexa-2,5-dien-1-one has a molecular weight of 184.24 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-phenylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 4156762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).