(2Z)-2-benzylidene-3-methylidenebutanedinitrile

C12H8N2 — CID 88843366

IUPAC(2Z)-2-benzylidene-3-methylidenebutanedinitrile
SMILESC=C(C#N)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C12H8N2/c1-10(8-13)12(9-14)7-11-5-3-2-4-6-11/h2-7H,1H2/b12-7+
InChIKeyDESDKUHXDODTBJ-KPKJPENVSA-N
MW180.21 g/mol
LogP2.67
Rot. Bonds2

About (2Z)-2-benzylidene-3-methylidenebutanedinitrile

(2Z)-2-benzylidene-3-methylidenebutanedinitrile (PubChem CID 88843366) has the molecular formula C12H8N2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (2Z)-2-benzylidene-3-methylidenebutanedinitrile.

Molecular Properties

Compound Name(2Z)-2-benzylidene-3-methylidenebutanedinitrile
PubChem CID88843366
Molecular FormulaC12H8N2
Molecular Weight180.21 g/mol
Exact Mass180.07
IUPAC Name(2Z)-2-benzylidene-3-methylidenebutanedinitrile
SMILESC=C(C#N)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C12H8N2/c1-10(8-13)12(9-14)7-11-5-3-2-4-6-11/h2-7H,1H2/b12-7+
InChIKeyDESDKUHXDODTBJ-KPKJPENVSA-N
XLogP2.67
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z)-2-benzylidene-3-methylidenebutanedinitrile 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

(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
2-cyano-N,N-dimethyl-3-phenylprop-2-enamide
CID 71357997
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
(E)-2-cyano-3-phenylprop-2-enoyl azide
CID 11019836
(Z)-2-(5-chloro-2-pyridinyl)-3-phenylprop-2-enenitrile
CID 147899977
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid
CID 78648562
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962
[(Z)-ethylideneamino] (E)-2-cyano-3-phenylprop-2-enoate
CID 123644224
2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile
CID 142661598
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-3-methylidenebutanedinitrile?
The IUPAC name of (2Z)-2-benzylidene-3-methylidenebutanedinitrile (CID 88843366) is (2Z)-2-benzylidene-3-methylidenebutanedinitrile.
What is the SMILES notation for (2Z)-2-benzylidene-3-methylidenebutanedinitrile?
The canonical SMILES for (2Z)-2-benzylidene-3-methylidenebutanedinitrile is C=C(C#N)/C(C#N)=C/c1ccccc1.
What is the InChIKey of (2Z)-2-benzylidene-3-methylidenebutanedinitrile?
The InChIKey is DESDKUHXDODTBJ-KPKJPENVSA-N. The full InChI is InChI=1S/C12H8N2/c1-10(8-13)12(9-14)7-11-5-3-2-4-6-11/h2-7H,1H2/b12-7+.
What are the key properties of (2Z)-2-benzylidene-3-methylidenebutanedinitrile?
(2Z)-2-benzylidene-3-methylidenebutanedinitrile has a molecular weight of 180.21 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-3-methylidenebutanedinitrile is sourced from PubChem (CID 88843366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).