3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one

C17H21NO2 — CID 135402316

IUPAC3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one
SMILESC/C(=N\c1ccccc1C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21NO2/c1-11-7-5-6-8-13(11)18-12(2)16-14(19)9-17(3,4)10-15(16)20/h5-8,19H,9-10H2,1-4H3/b18-12+
InChIKeyKZSVKFYHUSDNSF-LDADJPATSA-N
MW271.36 g/mol
LogP4.29
Rot. Bonds2

About 3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one (PubChem CID 135402316) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one
PubChem CID135402316
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one
SMILESC/C(=N\c1ccccc1C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21NO2/c1-11-7-5-6-8-13(11)18-12(2)16-14(19)9-17(3,4)10-15(16)20/h5-8,19H,9-10H2,1-4H3/b18-12+
InChIKeyKZSVKFYHUSDNSF-LDADJPATSA-N
XLogP4.29
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-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 3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one (CID 135402316) is 3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one is C/C(=N\c1ccccc1C)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one?
The InChIKey is KZSVKFYHUSDNSF-LDADJPATSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-7-5-6-8-13(11)18-12(2)16-14(19)9-17(3,4)10-15(16)20/h5-8,19H,9-10H2,1-4H3/b18-12+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one has a molecular weight of 271.36 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135402316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).