(Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile

C10H11NO — CID 138502287

IUPAC(Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile
SMILESC=C(/C=C\C(C#N)=C/C)C(C)=O
InChIInChI=1S/C10H11NO/c1-4-10(7-11)6-5-8(2)9(3)12/h4-6H,2H2,1,3H3/b6-5-,10-4+
InChIKeyYWLLOBJYBVALEH-QYONPMAVSA-N
MW161.20 g/mol
LogP2.16
Rot. Bonds3

About (Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile

(Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile (PubChem CID 138502287) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is (Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile.

Molecular Properties

Compound Name(Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile
PubChem CID138502287
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name(Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile
SMILESC=C(/C=C\C(C#N)=C/C)C(C)=O
InChIInChI=1S/C10H11NO/c1-4-10(7-11)6-5-8(2)9(3)12/h4-6H,2H2,1,3H3/b6-5-,10-4+
InChIKeyYWLLOBJYBVALEH-QYONPMAVSA-N
XLogP2.16
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(4Z,6E)-6-amino-3-methylideneocta-4,6-dien-2-one
CID 163875262
(4Z)-6-amino-3-methylidenehepta-4,6-dien-2-one
CID 134431459
(2E,6Z)-2-ethenyl-8-methyl-4,5-dimethylidenenona-2,6,8-trienenitrile
CID 153394347
[(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate
CID 166919749
ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile
CID 142062606
(2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile
CID 170720884
(3Z,7Z)-8,9-dimethyl-2,5,6-trimethylidenedeca-3,7,9-trienenitrile
CID 144813060
(2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile
CID 118910776
2,9-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 123828527
ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile
CID 145180646
(3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 142115713
2-ethenyl-4-methylpenta-2,4-dienenitrile
CID 123944173

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile?
The IUPAC name of (Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile (CID 138502287) is (Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile.
What is the SMILES notation for (Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile?
The canonical SMILES for (Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile is C=C(/C=C\C(C#N)=C/C)C(C)=O.
What is the InChIKey of (Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile?
The InChIKey is YWLLOBJYBVALEH-QYONPMAVSA-N. The full InChI is InChI=1S/C10H11NO/c1-4-10(7-11)6-5-8(2)9(3)12/h4-6H,2H2,1,3H3/b6-5-,10-4+.
What are the key properties of (Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile?
(Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile has a molecular weight of 161.20 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile is sourced from PubChem (CID 138502287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).