methyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate

C12H15NO3 — CID 134133804

IUPACmethyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CC(CC#N)C1=O
InChIInChI=1S/C12H15NO3/c1-12(2)6-8(4-5-13)10(14)9(7-12)11(15)16-3/h7-8H,4,6H2,1-3H3
InChIKeyRMALQVFXUROUQB-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.61
Rot. Bonds2

About methyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate

methyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate (PubChem CID 134133804) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
PubChem CID134133804
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CC(CC#N)C1=O
InChIInChI=1S/C12H15NO3/c1-12(2)6-8(4-5-13)10(14)9(7-12)11(15)16-3/h7-8H,4,6H2,1-3H3
InChIKeyRMALQVFXUROUQB-UHFFFAOYSA-N
XLogP1.61
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate 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 methyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate (CID 134133804) is methyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate is COC(=O)C1=CC(C)(C)CC(CC#N)C1=O.
What is the InChIKey of methyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The InChIKey is RMALQVFXUROUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2)6-8(4-5-13)10(14)9(7-12)11(15)16-3/h7-8H,4,6H2,1-3H3.
What are the key properties of methyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
methyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyanomethyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 134133804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).