2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile

C14H17N3 — CID 91406600

IUPAC2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile
SMILESC=CC/N=C1\CC(=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/h4H,1,5-8H2,2-3H3/b17-13+
InChIKeyDAJJWLOYGMWDJN-GHRIWEEISA-N
MW227.31 g/mol
LogP3.17
Rot. Bonds2

About 2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile

2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile (PubChem CID 91406600) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile
PubChem CID91406600
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile
SMILESC=CC/N=C1\CC(=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/h4H,1,5-8H2,2-3H3/b17-13+
InChIKeyDAJJWLOYGMWDJN-GHRIWEEISA-N
XLogP3.17
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-3,5,5-Trimethyl-N-(prop-2-en-1-yl)cyclohex-2-en-1-imine
CID 238062
5-ethylidene-N-prop-2-enylspiro[2.5]octan-8-imine
CID 123214256
2-(5,5-Dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile
CID 123601282

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile?
The IUPAC name of 2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile (CID 91406600) is 2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile.
What is the SMILES notation for 2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile?
The canonical SMILES for 2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile is C=CC/N=C1\CC(=C(C#N)C#N)CC(C)(C)C1.
What is the InChIKey of 2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile?
The InChIKey is DAJJWLOYGMWDJN-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/h4H,1,5-8H2,2-3H3/b17-13+.
What are the key properties of 2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile?
2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile has a molecular weight of 227.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-5-prop-2-enyliminocyclohexylidene)propanedinitrile is sourced from PubChem (CID 91406600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).