2-(5,5-dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile

C14H17N3 — CID 123601282

IUPAC2-(5,5-dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile
SMILESC=CC/N=C1\C=C(C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C14H17N3/c1-4-5-17-13-6-11(12(9-15)10-16)7-14(2,3)8-13/h4,6,12H,1,5,7-8H2,2-3H3/b17-13+
InChIKeyLVQQRZBTVSXSEB-GHRIWEEISA-N
MW227.31 g/mol
LogP3.02
Rot. Bonds3

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

2-(5,5-dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile (PubChem CID 123601282) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(5,5-dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile.

Molecular Properties

Compound Name2-(5,5-dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile
PubChem CID123601282
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-(5,5-dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile
SMILESC=CC/N=C1\C=C(C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C14H17N3/c1-4-5-17-13-6-11(12(9-15)10-16)7-14(2,3)8-13/h4,6,12H,1,5,7-8H2,2-3H3/b17-13+
InChIKeyLVQQRZBTVSXSEB-GHRIWEEISA-N
XLogP3.02
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[[3-(Dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile
CID 123395344
(1Z)-3,5,5-Trimethyl-N-(prop-2-en-1-yl)cyclohex-2-en-1-imine
CID 238062
2-(3,3-Dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile
CID 91406600
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-[3-(Cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile
CID 123520407
2-(5,5-Dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile
CID 123621744
3-(4-Ethyliminocyclohex-2-en-1-yl)propanenitrile
CID 11104631
5-[(4E)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile
CID 11973867
5-[(4Z)-4-(4-cyanobutylidene)-3-methyl-2,3-dihydropyrrol-5-yl]pentanenitrile
CID 177606651

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile?
The IUPAC name of 2-(5,5-dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile (CID 123601282) is 2-(5,5-dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile.
What is the SMILES notation for 2-(5,5-dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile?
The canonical SMILES for 2-(5,5-dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile is C=CC/N=C1\C=C(C(C#N)C#N)CC(C)(C)C1.
What is the InChIKey of 2-(5,5-dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile?
The InChIKey is LVQQRZBTVSXSEB-GHRIWEEISA-N. The full InChI is InChI=1S/C14H17N3/c1-4-5-17-13-6-11(12(9-15)10-16)7-14(2,3)8-13/h4,6,12H,1,5,7-8H2,2-3H3/b17-13+.
What are the key properties of 2-(5,5-dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile?
2-(5,5-dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile has a molecular weight of 227.31 g/mol, XLogP of 3.02, 3 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-prop-2-enyliminocyclohexen-1-yl)propanedinitrile is sourced from PubChem (CID 123601282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).