2-[(2,5-diethylphenyl)methylidene]propanedinitrile

C14H14N2 — CID 50887123

IUPAC2-[(2,5-diethylphenyl)methylidene]propanedinitrile
SMILESCCc1ccc(CC)c(C=C(C#N)C#N)c1
InChIInChI=1S/C14H14N2/c1-3-11-5-6-13(4-2)14(7-11)8-12(9-15)10-16/h5-8H,3-4H2,1-2H3
InChIKeyFFDKRRAEVUYQTI-UHFFFAOYSA-N
MW210.28 g/mol
LogP3.24
Rot. Bonds3

About 2-[(2,5-diethylphenyl)methylidene]propanedinitrile

2-[(2,5-diethylphenyl)methylidene]propanedinitrile (PubChem CID 50887123) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-[(2,5-diethylphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,5-diethylphenyl)methylidene]propanedinitrile
PubChem CID50887123
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name2-[(2,5-diethylphenyl)methylidene]propanedinitrile
SMILESCCc1ccc(CC)c(C=C(C#N)C#N)c1
InChIInChI=1S/C14H14N2/c1-3-11-5-6-13(4-2)14(7-11)8-12(9-15)10-16/h5-8H,3-4H2,1-2H3
InChIKeyFFDKRRAEVUYQTI-UHFFFAOYSA-N
XLogP3.24
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[(2,5-diethylphenyl)methylidene]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

1,2,4-Trimethylbenzene
CID 7247
1,2,3-Trimethylbenzene
CID 10686
Isophthalonitrile
CID 12276
1,2,3,4-Tetramethylbenzene
CID 10263
1,2,3,5-Tetramethylbenzene
CID 10695
Phthalonitrile
CID 7042
3-Tolunitrile
CID 12104
1,2-Dimethyl-4-ethylbenzene
CID 13629
Durene
CID 7269
p-Tolunitrile
CID 7724
2-Methylbenzonitrile
CID 10721
4-Isopropylbenzonitrile
CID 26289

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-diethylphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,5-diethylphenyl)methylidene]propanedinitrile (CID 50887123) is 2-[(2,5-diethylphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,5-diethylphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,5-diethylphenyl)methylidene]propanedinitrile is CCc1ccc(CC)c(C=C(C#N)C#N)c1.
What is the InChIKey of 2-[(2,5-diethylphenyl)methylidene]propanedinitrile?
The InChIKey is FFDKRRAEVUYQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c1-3-11-5-6-13(4-2)14(7-11)8-12(9-15)10-16/h5-8H,3-4H2,1-2H3.
What are the key properties of 2-[(2,5-diethylphenyl)methylidene]propanedinitrile?
2-[(2,5-diethylphenyl)methylidene]propanedinitrile has a molecular weight of 210.28 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-diethylphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 50887123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).