2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile

C16H14N2 — CID 135044650

IUPAC2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=C(Cc2ccccc2)CCC1
InChIInChI=1S/C16H14N2/c17-11-16(12-18)15-8-4-7-14(10-15)9-13-5-2-1-3-6-13/h1-3,5-6,10H,4,7-9H2
InChIKeyDGHRBVKJMNBEEZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.68
Rot. Bonds2

About 2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile

2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile (PubChem CID 135044650) has the molecular formula C16H14N2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile
PubChem CID135044650
Molecular FormulaC16H14N2
Molecular Weight234.30 g/mol
Exact Mass234.12
IUPAC Name2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=C(Cc2ccccc2)CCC1
InChIInChI=1S/C16H14N2/c17-11-16(12-18)15-8-4-7-14(10-15)9-13-5-2-1-3-6-13/h1-3,5-6,10H,4,7-9H2
InChIKeyDGHRBVKJMNBEEZ-UHFFFAOYSA-N
XLogP3.68
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-benzylcyclohex-2-en-1-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-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 5104070
[(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium
CID 2317665
tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate
CID 167051781
benzylbenzene;thiocyanic acid
CID 172833701
(2Z,4E)-5-benzylcycloocta-2,4-dien-1-one
CID 102264743
2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 2323401
(4E)-5-benzylcyclooct-4-en-1-ol
CID 22319857
4-benzylcyclohexa-1,3-dien-1-ol
CID 143568768
phenyl(113C)methylbenzene
CID 11194569
5-benzyl-2,3-dihydro-1H-indene
CID 142307005
4-benzyl-3H-dithiole
CID 172792963
2-[(3-benzylanilino)methylidene]propanedinitrile
CID 168541815

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile?
The IUPAC name of 2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile (CID 135044650) is 2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile is N#CC(C#N)=C1C=C(Cc2ccccc2)CCC1.
What is the InChIKey of 2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile?
The InChIKey is DGHRBVKJMNBEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2/c17-11-16(12-18)15-8-4-7-14(10-15)9-13-5-2-1-3-6-13/h1-3,5-6,10H,4,7-9H2.
What are the key properties of 2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile?
2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile has a molecular weight of 234.30 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylcyclohex-2-en-1-ylidene)propanedinitrile is sourced from PubChem (CID 135044650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).