2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile

C10H10N2O — CID 102055214

IUPAC2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile
SMILESCC(C)(C=O)/C=C/C=C(C#N)C#N
InChIInChI=1S/C10H10N2O/c1-10(2,8-13)5-3-4-9(6-11)7-12/h3-5,8H,1-2H3/b5-3+
InChIKeyCANOXNKBTGZKLS-HWKANZROSA-N
MW174.20 g/mol
LogP1.74
Rot. Bonds3

About 2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile

2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile (PubChem CID 102055214) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile
PubChem CID102055214
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile
SMILESCC(C)(C=O)/C=C/C=C(C#N)C#N
InChIInChI=1S/C10H10N2O/c1-10(2,8-13)5-3-4-9(6-11)7-12/h3-5,8H,1-2H3/b5-3+
InChIKeyCANOXNKBTGZKLS-HWKANZROSA-N
XLogP1.74
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-5-fluoro-4-formyl-2-methylhexa-2,4-dienenitrile
CID 163827183
(2E,4Z)-4,5-dimethyl-6-oxohexa-2,4-dienenitrile
CID 135015221
2-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile
CID 101005494
(E)-2-formyl-4,4-dimethylpent-2-enenitrile
CID 10986293
7-Oxo-2-propylidenehept-3-enenitrile
CID 57013672
2-Formyl-4,4-dimethylpent-2-enenitrile
CID 85356816
(E,2E)-4,5,5-trimethyl-6-oxo-2-propylidenehex-3-enenitrile
CID 88269070
(2E,4E)-5-formyl-2,4,6-trimethylhepta-2,4,6-trienenitrile
CID 89289906
4-Formyl-2-methylidenehexa-3,5-dienenitrile
CID 123438657
ethane;(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienenitrile
CID 142060732
Ethane;5-formylcyclohepta-1,3,6-triene-1-carbonitrile
CID 142939705
(2E)-2-ethenyl-4-formylpenta-2,4-dienenitrile
CID 143220248

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile (CID 102055214) is 2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile is CC(C)(C=O)/C=C/C=C(C#N)C#N.
What is the InChIKey of 2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile?
The InChIKey is CANOXNKBTGZKLS-HWKANZROSA-N. The full InChI is InChI=1S/C10H10N2O/c1-10(2,8-13)5-3-4-9(6-11)7-12/h3-5,8H,1-2H3/b5-3+.
What are the key properties of 2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile?
2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile has a molecular weight of 174.20 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4,4-dimethyl-5-oxopent-2-enylidene]propanedinitrile is sourced from PubChem (CID 102055214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).