3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile

C14H19N3 — CID 123809748

IUPAC3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile
SMILES[H]/N=C1\C=C(C#N)CCC1C1CCCC/C1=N\C
InChIInChI=1S/C14H19N3/c1-17-14-5-3-2-4-12(14)11-7-6-10(9-15)8-13(11)16/h8,11-12,16H,2-7H2,1H3/b16-13+,17-14+
InChIKeySEPSFEMOMYQPLC-DISAMGIASA-N
MW229.33 g/mol
LogP3.13
Rot. Bonds1

About 3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile

3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile (PubChem CID 123809748) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile
PubChem CID123809748
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile
SMILES[H]/N=C1\C=C(C#N)CCC1C1CCCC/C1=N\C
InChIInChI=1S/C14H19N3/c1-17-14-5-3-2-4-12(14)11-7-6-10(9-15)8-13(11)16/h8,11-12,16H,2-7H2,1H3/b16-13+,17-14+
InChIKeySEPSFEMOMYQPLC-DISAMGIASA-N
XLogP3.13
TPSA60.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-4-imino-5-methylcyclohex-2-ene-1-carbonitrile
CID 123361225
2-(5,5-Dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile
CID 123621744

Frequently Asked Questions

What is the IUPAC name of 3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile?
The IUPAC name of 3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile (CID 123809748) is 3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile.
What is the SMILES notation for 3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile?
The canonical SMILES for 3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile is [H]/N=C1\C=C(C#N)CCC1C1CCCC/C1=N\C.
What is the InChIKey of 3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile?
The InChIKey is SEPSFEMOMYQPLC-DISAMGIASA-N. The full InChI is InChI=1S/C14H19N3/c1-17-14-5-3-2-4-12(14)11-7-6-10(9-15)8-13(11)16/h8,11-12,16H,2-7H2,1H3/b16-13+,17-14+.
What are the key properties of 3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile?
3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile has a molecular weight of 229.33 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4-(2-methyliminocyclohexyl)cyclohexene-1-carbonitrile is sourced from PubChem (CID 123809748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).