2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile

C12H15N3 — CID 123621744

IUPAC2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile
SMILESC/N=C1\C=C(C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C12H15N3/c1-12(2)5-9(10(7-13)8-14)4-11(6-12)15-3/h4,10H,5-6H2,1-3H3/b15-11+
InChIKeyAVNPTNGKKPJJEB-RVDMUPIBSA-N
MW201.27 g/mol
LogP2.47
Rot. Bonds1

About 2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile

2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile (PubChem CID 123621744) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile.

Molecular Properties

Compound Name2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile
PubChem CID123621744
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile
SMILESC/N=C1\C=C(C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C12H15N3/c1-12(2)5-9(10(7-13)8-14)4-11(6-12)15-3/h4,10H,5-6H2,1-3H3/b15-11+
InChIKeyAVNPTNGKKPJJEB-RVDMUPIBSA-N
XLogP2.47
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-[2-[[3-(Dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile
CID 123395344
2-(2-Ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile
CID 91556387
2-[3-(2-Ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile
CID 123137506
2-Ethyl-4-imino-5-methylcyclohex-2-ene-1-carbonitrile
CID 123361225
2-[3-(Cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile
CID 123520407
2-(5,5-Dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile
CID 123601282
3-Imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile
CID 123809748
2-(3-Imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile
CID 123966619
3-(4-Ethyliminocyclohex-2-en-1-yl)propanenitrile
CID 11104631

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile?
The IUPAC name of 2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile (CID 123621744) is 2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile.
What is the SMILES notation for 2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile?
The canonical SMILES for 2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile is C/N=C1\C=C(C(C#N)C#N)CC(C)(C)C1.
What is the InChIKey of 2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile?
The InChIKey is AVNPTNGKKPJJEB-RVDMUPIBSA-N. The full InChI is InChI=1S/C12H15N3/c1-12(2)5-9(10(7-13)8-14)4-11(6-12)15-3/h4,10H,5-6H2,1-3H3/b15-11+.
What are the key properties of 2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile?
2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile has a molecular weight of 201.27 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile is sourced from PubChem (CID 123621744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).