2-tert-butyliminocyclohex-3-ene-1-carbonitrile

C11H16N2 — CID 12578994

IUPAC2-tert-butyliminocyclohex-3-ene-1-carbonitrile
SMILESCC(C)(C)/N=C1\C=CCCC1C#N
InChIInChI=1S/C11H16N2/c1-11(2,3)13-10-7-5-4-6-9(10)8-12/h5,7,9H,4,6H2,1-3H3/b13-10+
InChIKeyXDKNBKPOJFINNT-JLHYYAGUSA-N
MW176.26 g/mol
LogP2.72
Rot. Bonds

About 2-tert-butyliminocyclohex-3-ene-1-carbonitrile

2-tert-butyliminocyclohex-3-ene-1-carbonitrile (PubChem CID 12578994) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-tert-butyliminocyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name2-tert-butyliminocyclohex-3-ene-1-carbonitrile
PubChem CID12578994
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2-tert-butyliminocyclohex-3-ene-1-carbonitrile
SMILESCC(C)(C)/N=C1\C=CCCC1C#N
InChIInChI=1S/C11H16N2/c1-11(2,3)13-10-7-5-4-6-9(10)8-12/h5,7,9H,4,6H2,1-3H3/b13-10+
InChIKeyXDKNBKPOJFINNT-JLHYYAGUSA-N
XLogP2.72
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-tert-butyliminocyclohex-3-ene-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

Related Compounds

3-(5-Ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile
CID 57045035
2-Imino-5-methylcyclohex-3-ene-1-carbonitrile
CID 123575141
6-Ethyl-4-iminocyclohex-2-ene-1-carbonitrile
CID 123714000
N-methyl-1-[(5S)-5-methylcyclohex-3-en-1-yl]prop-2-en-1-imine
CID 174317092
3-(4-Ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile
CID 11093867
3-(4-Ethyliminocyclohex-2-en-1-yl)propanenitrile
CID 11104631
N-tert-butyl-4-methylcyclohex-2-en-1-imine
CID 21679430

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyliminocyclohex-3-ene-1-carbonitrile?
The IUPAC name of 2-tert-butyliminocyclohex-3-ene-1-carbonitrile (CID 12578994) is 2-tert-butyliminocyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 2-tert-butyliminocyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 2-tert-butyliminocyclohex-3-ene-1-carbonitrile is CC(C)(C)/N=C1\C=CCCC1C#N.
What is the InChIKey of 2-tert-butyliminocyclohex-3-ene-1-carbonitrile?
The InChIKey is XDKNBKPOJFINNT-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H16N2/c1-11(2,3)13-10-7-5-4-6-9(10)8-12/h5,7,9H,4,6H2,1-3H3/b13-10+.
What are the key properties of 2-tert-butyliminocyclohex-3-ene-1-carbonitrile?
2-tert-butyliminocyclohex-3-ene-1-carbonitrile has a molecular weight of 176.26 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyliminocyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 12578994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).