3-(2-iminocyclohexyl)prop-2-enenitrile

C9H12N2 — CID 57136003

IUPAC3-(2-iminocyclohexyl)prop-2-enenitrile
SMILES[H]/N=C1\CCCCC1C=CC#N
InChIInChI=1S/C9H12N2/c10-7-3-5-8-4-1-2-6-9(8)11/h3,5,8,11H,1-2,4,6H2/b5-3?,11-9+
InChIKeyVLWKMHWMLULRPK-WUIPRXHDSA-N
MW148.21 g/mol
LogP2.28
Rot. Bonds1

About 3-(2-iminocyclohexyl)prop-2-enenitrile

3-(2-iminocyclohexyl)prop-2-enenitrile (PubChem CID 57136003) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 3-(2-iminocyclohexyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-iminocyclohexyl)prop-2-enenitrile
PubChem CID57136003
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name3-(2-iminocyclohexyl)prop-2-enenitrile
SMILES[H]/N=C1\CCCCC1C=CC#N
InChIInChI=1S/C9H12N2/c10-7-3-5-8-4-1-2-6-9(8)11/h3,5,8,11H,1-2,4,6H2/b5-3?,11-9+
InChIKeyVLWKMHWMLULRPK-WUIPRXHDSA-N
XLogP2.28
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-Iminocyclohex-3-en-1-yl)prop-2-enenitrile
CID 57276247
1-Cyclohex-3-en-1-ylethanimine
CID 88885301
4-[(Z)-but-2-enyl]cyclohexan-1-imine
CID 89040034
6-Imino-4-prop-1-en-2-ylcyclohexene-1-carbonitrile
CID 89346723
1-Cyclohex-3-en-1-ylpropan-1-imine
CID 91368930
4-Ethylcyclohex-2-en-1-imine
CID 123411281
2-Imino-5-methylcyclohex-3-ene-1-carbonitrile
CID 123575141
4-Ethyl-6-methylcyclohex-2-en-1-imine
CID 123694075
2-(2-Cyclohexylethenyl)cyclohexan-1-imine
CID 140401185
(2E)-5-ethenyl-2-ethylidenecyclohexan-1-imine
CID 164009366
3-Methyl-6-prop-1-enylcyclohex-3-ene-1,2-diimine
CID 157495827

Frequently Asked Questions

What is the IUPAC name of 3-(2-iminocyclohexyl)prop-2-enenitrile?
The IUPAC name of 3-(2-iminocyclohexyl)prop-2-enenitrile (CID 57136003) is 3-(2-iminocyclohexyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-iminocyclohexyl)prop-2-enenitrile?
The canonical SMILES for 3-(2-iminocyclohexyl)prop-2-enenitrile is [H]/N=C1\CCCCC1C=CC#N.
What is the InChIKey of 3-(2-iminocyclohexyl)prop-2-enenitrile?
The InChIKey is VLWKMHWMLULRPK-WUIPRXHDSA-N. The full InChI is InChI=1S/C9H12N2/c10-7-3-5-8-4-1-2-6-9(8)11/h3,5,8,11H,1-2,4,6H2/b5-3?,11-9+.
What are the key properties of 3-(2-iminocyclohexyl)prop-2-enenitrile?
3-(2-iminocyclohexyl)prop-2-enenitrile has a molecular weight of 148.21 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iminocyclohexyl)prop-2-enenitrile is sourced from PubChem (CID 57136003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).