4-(2-cyanoethenyl)-2-methylbenzonitrile

C11H8N2 — CID 169483493

IUPAC4-(2-cyanoethenyl)-2-methylbenzonitrile
SMILESCc1cc(C=CC#N)ccc1C#N
InChIInChI=1S/C11H8N2/c1-9-7-10(3-2-6-12)4-5-11(9)8-13/h2-5,7H,1H3
InChIKeyAOJZWJOLDOEDQT-UHFFFAOYSA-N
MW168.20 g/mol
LogP2.40
Rot. Bonds1

About 4-(2-cyanoethenyl)-2-methylbenzonitrile

4-(2-cyanoethenyl)-2-methylbenzonitrile (PubChem CID 169483493) has the molecular formula C11H8N2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-(2-cyanoethenyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(2-cyanoethenyl)-2-methylbenzonitrile
PubChem CID169483493
Molecular FormulaC11H8N2
Molecular Weight168.20 g/mol
Exact Mass168.07
IUPAC Name4-(2-cyanoethenyl)-2-methylbenzonitrile
SMILESCc1cc(C=CC#N)ccc1C#N
InChIInChI=1S/C11H8N2/c1-9-7-10(3-2-6-12)4-5-11(9)8-13/h2-5,7H,1H3
InChIKeyAOJZWJOLDOEDQT-UHFFFAOYSA-N
XLogP2.40
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 52.40
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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Related Compounds

4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-methylbenzonitrile
CID 58915445
2-methyl-4-[(E)-2-piperidin-1-ylethenyl]benzonitrile
CID 89445469
tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate
CID 68649265
4-methanehydrazonoyl-2-methylbenzonitrile
CID 168529206
3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 68959012
(Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile
CID 71313211
3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile
CID 169483304
3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile
CID 169336389
N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide
CID 170488699
(Z)-3-(4-acetylphenyl)prop-2-enenitrile
CID 45085761
(Z)-3-(2-methyl-4-pyridinyl)prop-2-enenitrile
CID 86757851
(E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile
CID 89147123

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethenyl)-2-methylbenzonitrile?
The IUPAC name of 4-(2-cyanoethenyl)-2-methylbenzonitrile (CID 169483493) is 4-(2-cyanoethenyl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(2-cyanoethenyl)-2-methylbenzonitrile?
The canonical SMILES for 4-(2-cyanoethenyl)-2-methylbenzonitrile is Cc1cc(C=CC#N)ccc1C#N.
What is the InChIKey of 4-(2-cyanoethenyl)-2-methylbenzonitrile?
The InChIKey is AOJZWJOLDOEDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2/c1-9-7-10(3-2-6-12)4-5-11(9)8-13/h2-5,7H,1H3.
What are the key properties of 4-(2-cyanoethenyl)-2-methylbenzonitrile?
4-(2-cyanoethenyl)-2-methylbenzonitrile has a molecular weight of 168.20 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethenyl)-2-methylbenzonitrile is sourced from PubChem (CID 169483493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).