2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile

C12H10N2O — CID 11041725

IUPAC2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C(C)=C(C)C1=O
InChIInChI=1S/C12H10N2O/c1-7-4-11(10(5-13)6-14)8(2)9(3)12(7)15/h4H,1-3H3
InChIKeyUSBVRZQSXYXEHT-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.20
Rot. Bonds

About 2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile

2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile (PubChem CID 11041725) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile
PubChem CID11041725
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C(C)=C(C)C1=O
InChIInChI=1S/C12H10N2O/c1-7-4-11(10(5-13)6-14)8(2)9(3)12(7)15/h4H,1-3H3
InChIKeyUSBVRZQSXYXEHT-UHFFFAOYSA-N
XLogP2.20
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile?
The IUPAC name of 2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile (CID 11041725) is 2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile is CC1=CC(=C(C#N)C#N)C(C)=C(C)C1=O.
What is the InChIKey of 2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile?
The InChIKey is USBVRZQSXYXEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-7-4-11(10(5-13)6-14)8(2)9(3)12(7)15/h4H,1-3H3.
What are the key properties of 2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile?
2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile has a molecular weight of 198.22 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile is sourced from PubChem (CID 11041725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).