2-(3-phenylbutan-2-ylidene)propanedinitrile

C13H12N2 — CID 15915437

IUPAC2-(3-phenylbutan-2-ylidene)propanedinitrile
SMILESCC(=C(C#N)C#N)C(C)c1ccccc1
InChIInChI=1S/C13H12N2/c1-10(11(2)13(8-14)9-15)12-6-4-3-5-7-12/h3-7,10H,1-2H3
InChIKeySTHWLJRLYTVJTQ-UHFFFAOYSA-N
MW196.25 g/mol
LogP3.15
Rot. Bonds2

About 2-(3-phenylbutan-2-ylidene)propanedinitrile

2-(3-phenylbutan-2-ylidene)propanedinitrile (PubChem CID 15915437) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(3-phenylbutan-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-phenylbutan-2-ylidene)propanedinitrile
PubChem CID15915437
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name2-(3-phenylbutan-2-ylidene)propanedinitrile
SMILESCC(=C(C#N)C#N)C(C)c1ccccc1
InChIInChI=1S/C13H12N2/c1-10(11(2)13(8-14)9-15)12-6-4-3-5-7-12/h3-7,10H,1-2H3
InChIKeySTHWLJRLYTVJTQ-UHFFFAOYSA-N
XLogP3.15
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-phenylbutan-2-ylidene)propanedinitrile?
The IUPAC name of 2-(3-phenylbutan-2-ylidene)propanedinitrile (CID 15915437) is 2-(3-phenylbutan-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3-phenylbutan-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(3-phenylbutan-2-ylidene)propanedinitrile is CC(=C(C#N)C#N)C(C)c1ccccc1.
What is the InChIKey of 2-(3-phenylbutan-2-ylidene)propanedinitrile?
The InChIKey is STHWLJRLYTVJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2/c1-10(11(2)13(8-14)9-15)12-6-4-3-5-7-12/h3-7,10H,1-2H3.
What are the key properties of 2-(3-phenylbutan-2-ylidene)propanedinitrile?
2-(3-phenylbutan-2-ylidene)propanedinitrile has a molecular weight of 196.25 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylbutan-2-ylidene)propanedinitrile is sourced from PubChem (CID 15915437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).