(2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile

C13H16N2 — CID 145293596

IUPAC(2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile
SMILESC=C(C)/C=N/C(=C/C(C#N)=C\C)C(=C)C
InChIInChI=1S/C13H16N2/c1-6-12(8-14)7-13(11(4)5)15-9-10(2)3/h6-7,9H,2,4H2,1,3,5H3/b12-6+,13-7+,15-9+
InChIKeyWPSAAEKQBGVTET-IYZVOCCISA-N
MW200.28 g/mol
LogP3.56
Rot. Bonds4

About (2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile

(2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile (PubChem CID 145293596) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is (2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile
PubChem CID145293596
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name(2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile
SMILESC=C(C)/C=N/C(=C/C(C#N)=C\C)C(=C)C
InChIInChI=1S/C13H16N2/c1-6-12(8-14)7-13(11(4)5)15-9-10(2)3/h6-7,9H,2,4H2,1,3,5H3/b12-6+,13-7+,15-9+
InChIKeyWPSAAEKQBGVTET-IYZVOCCISA-N
XLogP3.56
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile?
The IUPAC name of (2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile (CID 145293596) is (2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile?
The canonical SMILES for (2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile is C=C(C)/C=N/C(=C/C(C#N)=C\C)C(=C)C.
What is the InChIKey of (2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile?
The InChIKey is WPSAAEKQBGVTET-IYZVOCCISA-N. The full InChI is InChI=1S/C13H16N2/c1-6-12(8-14)7-13(11(4)5)15-9-10(2)3/h6-7,9H,2,4H2,1,3,5H3/b12-6+,13-7+,15-9+.
What are the key properties of (2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile?
(2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile has a molecular weight of 200.28 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2-ethylidene-5-methyl-4-(2-methylprop-2-enylideneamino)hexa-3,5-dienenitrile is sourced from PubChem (CID 145293596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).