2-(4-phenylhexan-3-ylidene)propanedinitrile

C15H16N2 — CID 101138983

IUPAC2-(4-phenylhexan-3-ylidene)propanedinitrile
SMILESCCC(=C(C#N)C#N)C(CC)c1ccccc1
InChIInChI=1S/C15H16N2/c1-3-14(12-8-6-5-7-9-12)15(4-2)13(10-16)11-17/h5-9,14H,3-4H2,1-2H3
InChIKeyCILUMWZSCLZULR-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.93
Rot. Bonds4

About 2-(4-phenylhexan-3-ylidene)propanedinitrile

2-(4-phenylhexan-3-ylidene)propanedinitrile (PubChem CID 101138983) has the molecular formula C15H16N2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 2-(4-phenylhexan-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4-phenylhexan-3-ylidene)propanedinitrile
PubChem CID101138983
Molecular FormulaC15H16N2
Molecular Weight224.31 g/mol
Exact Mass224.13
IUPAC Name2-(4-phenylhexan-3-ylidene)propanedinitrile
SMILESCCC(=C(C#N)C#N)C(CC)c1ccccc1
InChIInChI=1S/C15H16N2/c1-3-14(12-8-6-5-7-9-12)15(4-2)13(10-16)11-17/h5-9,14H,3-4H2,1-2H3
InChIKeyCILUMWZSCLZULR-UHFFFAOYSA-N
XLogP3.93
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-phenylhexan-3-ylidene)propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile
CID 13088727
(Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid
CID 70301287
(2R)-2-phenylbutanamide
CID 139147476
2-(3-phenylheptan-2-ylidene)propanedinitrile
CID 101138980
N-(2-cyanoethyl)-N-cyclopropyl-2-phenylbutanamide
CID 54997695
1-phenylpropan-1-ol;hydrate
CID 156782934
benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)
CID 91500791
6-methylidene-3-phenyloctan-4-one
CID 115781087
carbonochloridoyl 2-phenylbutanoate
CID 88710388
ethane;2-phenylbutanenitrile
CID 91343198
2-(1-diphenylphosphanylpropylidene)propanedinitrile
CID 12557470
amino 2-phenylbutanoate
CID 21430295

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylhexan-3-ylidene)propanedinitrile?
The IUPAC name of 2-(4-phenylhexan-3-ylidene)propanedinitrile (CID 101138983) is 2-(4-phenylhexan-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4-phenylhexan-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(4-phenylhexan-3-ylidene)propanedinitrile is CCC(=C(C#N)C#N)C(CC)c1ccccc1.
What is the InChIKey of 2-(4-phenylhexan-3-ylidene)propanedinitrile?
The InChIKey is CILUMWZSCLZULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2/c1-3-14(12-8-6-5-7-9-12)15(4-2)13(10-16)11-17/h5-9,14H,3-4H2,1-2H3.
What are the key properties of 2-(4-phenylhexan-3-ylidene)propanedinitrile?
2-(4-phenylhexan-3-ylidene)propanedinitrile has a molecular weight of 224.31 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylhexan-3-ylidene)propanedinitrile is sourced from PubChem (CID 101138983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).