3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile

C11H16N2 — CID 58281610

IUPAC3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
SMILES[H]/N=C1\CC(C(=C)C)CC(C#N)C1C
InChIInChI=1S/C11H16N2/c1-7(2)9-4-10(6-12)8(3)11(13)5-9/h8-10,13H,1,4-5H2,2-3H3/b13-11+
InChIKeyJKCDBIAYUDLVJI-ACCUITESSA-N
MW176.26 g/mol
LogP2.77
Rot. Bonds1

About 3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile

3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile (PubChem CID 58281610) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
PubChem CID58281610
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
SMILES[H]/N=C1\CC(C(=C)C)CC(C#N)C1C
InChIInChI=1S/C11H16N2/c1-7(2)9-4-10(6-12)8(3)11(13)5-9/h8-10,13H,1,4-5H2,2-3H3/b13-11+
InChIKeyJKCDBIAYUDLVJI-ACCUITESSA-N
XLogP2.77
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile 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-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile (CID 58281610) is 3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile is [H]/N=C1\CC(C(=C)C)CC(C#N)C1C.
What is the InChIKey of 3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The InChIKey is JKCDBIAYUDLVJI-ACCUITESSA-N. The full InChI is InChI=1S/C11H16N2/c1-7(2)9-4-10(6-12)8(3)11(13)5-9/h8-10,13H,1,4-5H2,2-3H3/b13-11+.
What are the key properties of 3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile has a molecular weight of 176.26 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 58281610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).