3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one

C17H21NO3 — CID 135414050

IUPAC3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccccc1/N=C(\C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21NO3/c1-11(18-12-7-5-6-8-15(12)21-4)16-13(19)9-17(2,3)10-14(16)20/h5-8,19H,9-10H2,1-4H3/b18-11+
InChIKeyZMKPCGYDXPLLGR-WOJGMQOQSA-N
MW287.36 g/mol
LogP3.99
Rot. Bonds3

About 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135414050) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135414050
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccccc1/N=C(\C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21NO3/c1-11(18-12-7-5-6-8-15(12)21-4)16-13(19)9-17(2,3)10-14(16)20/h5-8,19H,9-10H2,1-4H3/b18-11+
InChIKeyZMKPCGYDXPLLGR-WOJGMQOQSA-N
XLogP3.99
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135414050) is 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one is COc1ccccc1/N=C(\C)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ZMKPCGYDXPLLGR-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11(18-12-7-5-6-8-15(12)21-4)16-13(19)9-17(2,3)10-14(16)20/h5-8,19H,9-10H2,1-4H3/b18-11+.
What are the key properties of 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135414050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).