(2E,4E)-2-methylhexa-2,4-dienedinitrile

C7H6N2 — CID 12698506

IUPAC(2E,4E)-2-methylhexa-2,4-dienedinitrile
SMILESC/C(C#N)=C\C=C\C#N
InChIInChI=1S/C7H6N2/c1-7(6-9)4-2-3-5-8/h2-4H,1H3/b3-2+,7-4+
InChIKeyYINBQNJDWJJHOA-AOGGBPEJSA-N
MW118.14 g/mol
LogP1.54
Rot. Bonds1

About (2E,4E)-2-methylhexa-2,4-dienedinitrile

(2E,4E)-2-methylhexa-2,4-dienedinitrile (PubChem CID 12698506) has the molecular formula C7H6N2 and a molecular weight of 118.14 g/mol. Its IUPAC name is (2E,4E)-2-methylhexa-2,4-dienedinitrile.

Molecular Properties

Compound Name(2E,4E)-2-methylhexa-2,4-dienedinitrile
PubChem CID12698506
Molecular FormulaC7H6N2
Molecular Weight118.14 g/mol
Exact Mass118.05
IUPAC Name(2E,4E)-2-methylhexa-2,4-dienedinitrile
SMILESC/C(C#N)=C\C=C\C#N
InChIInChI=1S/C7H6N2/c1-7(6-9)4-2-3-5-8/h2-4H,1H3/b3-2+,7-4+
InChIKeyYINBQNJDWJJHOA-AOGGBPEJSA-N
XLogP1.54
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-methylhexa-2,4-dienedinitrile?
The IUPAC name of (2E,4E)-2-methylhexa-2,4-dienedinitrile (CID 12698506) is (2E,4E)-2-methylhexa-2,4-dienedinitrile.
What is the SMILES notation for (2E,4E)-2-methylhexa-2,4-dienedinitrile?
The canonical SMILES for (2E,4E)-2-methylhexa-2,4-dienedinitrile is C/C(C#N)=C\C=C\C#N.
What is the InChIKey of (2E,4E)-2-methylhexa-2,4-dienedinitrile?
The InChIKey is YINBQNJDWJJHOA-AOGGBPEJSA-N. The full InChI is InChI=1S/C7H6N2/c1-7(6-9)4-2-3-5-8/h2-4H,1H3/b3-2+,7-4+.
What are the key properties of (2E,4E)-2-methylhexa-2,4-dienedinitrile?
(2E,4E)-2-methylhexa-2,4-dienedinitrile has a molecular weight of 118.14 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-methylhexa-2,4-dienedinitrile is sourced from PubChem (CID 12698506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).