2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one

C17H21NO — CID 57189948

IUPAC2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one
SMILESC=CC1(C)CCC(/C(C)=N/c2ccccc2)CC1=O
InChIInChI=1S/C17H21NO/c1-4-17(3)11-10-14(12-16(17)19)13(2)18-15-8-6-5-7-9-15/h4-9,14H,1,10-12H2,2-3H3/b18-13+
InChIKeyQTAYGFCUINQSHO-QGOAFFKASA-N
MW255.36 g/mol
LogP4.34
Rot. Bonds3

About 2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one

2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one (PubChem CID 57189948) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one
PubChem CID57189948
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one
SMILESC=CC1(C)CCC(/C(C)=N/c2ccccc2)CC1=O
InChIInChI=1S/C17H21NO/c1-4-17(3)11-10-14(12-16(17)19)13(2)18-15-8-6-5-7-9-15/h4-9,14H,1,10-12H2,2-3H3/b18-13+
InChIKeyQTAYGFCUINQSHO-QGOAFFKASA-N
XLogP4.34
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one?
The IUPAC name of 2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one (CID 57189948) is 2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one.
What is the SMILES notation for 2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one?
The canonical SMILES for 2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one is C=CC1(C)CCC(/C(C)=N/c2ccccc2)CC1=O.
What is the InChIKey of 2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one?
The InChIKey is QTAYGFCUINQSHO-QGOAFFKASA-N. The full InChI is InChI=1S/C17H21NO/c1-4-17(3)11-10-14(12-16(17)19)13(2)18-15-8-6-5-7-9-15/h4-9,14H,1,10-12H2,2-3H3/b18-13+.
What are the key properties of 2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one?
2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one has a molecular weight of 255.36 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)cyclohexan-1-one is sourced from PubChem (CID 57189948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).