(2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile

C7H7NO — CID 138971118

IUPAC(2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile
SMILESCC(/C=C/C=O)=C\C#N
InChIInChI=1S/C7H7NO/c1-7(4-5-8)3-2-6-9/h2-4,6H,1H3/b3-2+,7-4+
InChIKeyJLCIXNJOACEPAM-AOGGBPEJSA-N
MW121.14 g/mol
LogP1.21
Rot. Bonds2

About (2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile

(2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile (PubChem CID 138971118) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is (2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile
PubChem CID138971118
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name(2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile
SMILESCC(/C=C/C=O)=C\C#N
InChIInChI=1S/C7H7NO/c1-7(4-5-8)3-2-6-9/h2-4,6H,1H3/b3-2+,7-4+
InChIKeyJLCIXNJOACEPAM-AOGGBPEJSA-N
XLogP1.21
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile?
The IUPAC name of (2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile (CID 138971118) is (2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile is CC(/C=C/C=O)=C\C#N.
What is the InChIKey of (2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile?
The InChIKey is JLCIXNJOACEPAM-AOGGBPEJSA-N. The full InChI is InChI=1S/C7H7NO/c1-7(4-5-8)3-2-6-9/h2-4,6H,1H3/b3-2+,7-4+.
What are the key properties of (2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile?
(2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile has a molecular weight of 121.14 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-6-oxohexa-2,4-dienenitrile is sourced from PubChem (CID 138971118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).