2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile

C13H18N2 — CID 10954632

IUPAC2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile
SMILESC=CC(C)CC(=C(C#N)C#N)C(C)(C)C
InChIInChI=1S/C13H18N2/c1-6-10(2)7-12(13(3,4)5)11(8-14)9-15/h6,10H,1,7H2,2-5H3
InChIKeyNTQDYGJEJZAXLB-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.59
Rot. Bonds3

About 2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile

2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile (PubChem CID 10954632) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile
PubChem CID10954632
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile
SMILESC=CC(C)CC(=C(C#N)C#N)C(C)(C)C
InChIInChI=1S/C13H18N2/c1-6-10(2)7-12(13(3,4)5)11(8-14)9-15/h6,10H,1,7H2,2-5H3
InChIKeyNTQDYGJEJZAXLB-UHFFFAOYSA-N
XLogP3.59
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Malononitrile, 3-cyclohexenylmethylene-
CID 57473
2-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
CID 6437981
(2E)-5,9-dimethyldeca-2,8-dienenitrile
CID 10965077
2-(5,5-Dimethylcyclohex-2-en-1-ylidene)malononitrile
CID 12722639
2,5,5,8-Tetramethyl-1,3,7-nonatriene-1,1-dicarbonitrile
CID 72990820
1,3-Dicyanohexene
CID 91172153
4-(2,2,3-Trimethyl-3-cyclopentenyl)-3-butenenitrile
CID 6437980
3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
CID 116730
(5E)-7-ethyl-4-fluoro-2-methyldeca-2,5-dienenitrile
CID 132064432
(E)-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-enenitrile
CID 25003464
(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile
CID 67658465
2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile
CID 11074461

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile?
The IUPAC name of 2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile (CID 10954632) is 2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile is C=CC(C)CC(=C(C#N)C#N)C(C)(C)C.
What is the InChIKey of 2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile?
The InChIKey is NTQDYGJEJZAXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-6-10(2)7-12(13(3,4)5)11(8-14)9-15/h6,10H,1,7H2,2-5H3.
What are the key properties of 2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile?
2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile has a molecular weight of 202.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,5-trimethylhept-6-en-3-ylidene)propanedinitrile is sourced from PubChem (CID 10954632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).