2-[methoxy(phenyl)methylidene]propanedinitrile

C11H8N2O — CID 726895

IUPAC2-[methoxy(phenyl)methylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C11H8N2O/c1-14-11(10(7-12)8-13)9-5-3-2-4-6-9/h2-6H,1H3
InChIKeyXMWWYIVWSOGDFO-UHFFFAOYSA-N
MW184.20 g/mol
LogP2.09
Rot. Bonds2

About 2-[methoxy(phenyl)methylidene]propanedinitrile

2-[methoxy(phenyl)methylidene]propanedinitrile (PubChem CID 726895) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-[methoxy(phenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[methoxy(phenyl)methylidene]propanedinitrile
PubChem CID726895
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name2-[methoxy(phenyl)methylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C11H8N2O/c1-14-11(10(7-12)8-13)9-5-3-2-4-6-9/h2-6H,1H3
InChIKeyXMWWYIVWSOGDFO-UHFFFAOYSA-N
XLogP2.09
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'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-[methoxy(phenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[methoxy(phenyl)methylidene]propanedinitrile (CID 726895) is 2-[methoxy(phenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[methoxy(phenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[methoxy(phenyl)methylidene]propanedinitrile is COC(=C(C#N)C#N)c1ccccc1.
What is the InChIKey of 2-[methoxy(phenyl)methylidene]propanedinitrile?
The InChIKey is XMWWYIVWSOGDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c1-14-11(10(7-12)8-13)9-5-3-2-4-6-9/h2-6H,1H3.
What are the key properties of 2-[methoxy(phenyl)methylidene]propanedinitrile?
2-[methoxy(phenyl)methylidene]propanedinitrile has a molecular weight of 184.20 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy(phenyl)methylidene]propanedinitrile is sourced from PubChem (CID 726895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).