2-(1-methoxy-2-phenylethylidene)propanedinitrile

C12H10N2O — CID 22449346

IUPAC2-(1-methoxy-2-phenylethylidene)propanedinitrile
SMILESCOC(Cc1ccccc1)=C(C#N)C#N
InChIInChI=1S/C12H10N2O/c1-15-12(11(8-13)9-14)7-10-5-3-2-4-6-10/h2-6H,7H2,1H3
InChIKeyJEHLSXYZMHGCMZ-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.18
Rot. Bonds3

About 2-(1-methoxy-2-phenylethylidene)propanedinitrile

2-(1-methoxy-2-phenylethylidene)propanedinitrile (PubChem CID 22449346) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(1-methoxy-2-phenylethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-methoxy-2-phenylethylidene)propanedinitrile
PubChem CID22449346
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name2-(1-methoxy-2-phenylethylidene)propanedinitrile
SMILESCOC(Cc1ccccc1)=C(C#N)C#N
InChIInChI=1S/C12H10N2O/c1-15-12(11(8-13)9-14)7-10-5-3-2-4-6-10/h2-6H,7H2,1H3
InChIKeyJEHLSXYZMHGCMZ-UHFFFAOYSA-N
XLogP2.18
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-2-phenylethylidene)propanedinitrile?
The IUPAC name of 2-(1-methoxy-2-phenylethylidene)propanedinitrile (CID 22449346) is 2-(1-methoxy-2-phenylethylidene)propanedinitrile.
What is the SMILES notation for 2-(1-methoxy-2-phenylethylidene)propanedinitrile?
The canonical SMILES for 2-(1-methoxy-2-phenylethylidene)propanedinitrile is COC(Cc1ccccc1)=C(C#N)C#N.
What is the InChIKey of 2-(1-methoxy-2-phenylethylidene)propanedinitrile?
The InChIKey is JEHLSXYZMHGCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-15-12(11(8-13)9-14)7-10-5-3-2-4-6-10/h2-6H,7H2,1H3.
What are the key properties of 2-(1-methoxy-2-phenylethylidene)propanedinitrile?
2-(1-methoxy-2-phenylethylidene)propanedinitrile has a molecular weight of 198.22 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-2-phenylethylidene)propanedinitrile is sourced from PubChem (CID 22449346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).