2-[(2,3-dimethylphenyl)methylidene]propanedinitrile

C12H10N2 — CID 130159320

IUPAC2-[(2,3-dimethylphenyl)methylidene]propanedinitrile
SMILESCc1cccc(C=C(C#N)C#N)c1C
InChIInChI=1S/C12H10N2/c1-9-4-3-5-12(10(9)2)6-11(7-13)8-14/h3-6H,1-2H3
InChIKeyFGLWSZVSKOUYIH-UHFFFAOYSA-N
MW182.23 g/mol
LogP2.73
Rot. Bonds1

About 2-[(2,3-dimethylphenyl)methylidene]propanedinitrile

2-[(2,3-dimethylphenyl)methylidene]propanedinitrile (PubChem CID 130159320) has the molecular formula C12H10N2 and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-[(2,3-dimethylphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,3-dimethylphenyl)methylidene]propanedinitrile
PubChem CID130159320
Molecular FormulaC12H10N2
Molecular Weight182.23 g/mol
Exact Mass182.08
IUPAC Name2-[(2,3-dimethylphenyl)methylidene]propanedinitrile
SMILESCc1cccc(C=C(C#N)C#N)c1C
InChIInChI=1S/C12H10N2/c1-9-4-3-5-12(10(9)2)6-11(7-13)8-14/h3-6H,1-2H3
InChIKeyFGLWSZVSKOUYIH-UHFFFAOYSA-N
XLogP2.73
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 52.73
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'}

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Related Compounds

1-[(Z)-2-(2,3-dimethylphenyl)ethenyl]-2,3-dimethylbenzene
CID 135028757
2-[(2,3-dihydroxyphenyl)methylidene]propanedinitrile
CID 23057144
2-[(2-hydroxyphenyl)methylidene]propanedinitrile
CID 23409
2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
CID 3770410
2-[(2-iodophenyl)methylidene]propanedinitrile
CID 2302403
2-[(2,3-dimethylphenyl)methylidene]-3-methylbutan-1-amine
CID 79323692
2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
CID 4568360
1,2-dimethyl-3-[(Z)-3-methylbut-1-enyl]benzene
CID 143027707
2-[[4-[4-(2,3-dimethylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
CID 175476785
2-[(2,3-dimethylphenyl)methylidene]-N,3-dimethylbutan-1-amine
CID 79339514
2-(2,2-dicyanoethenyl)-N-hydroxybenzeneamine oxide
CID 23617874
2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile
CID 19183771

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,3-dimethylphenyl)methylidene]propanedinitrile (CID 130159320) is 2-[(2,3-dimethylphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,3-dimethylphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,3-dimethylphenyl)methylidene]propanedinitrile is Cc1cccc(C=C(C#N)C#N)c1C.
What is the InChIKey of 2-[(2,3-dimethylphenyl)methylidene]propanedinitrile?
The InChIKey is FGLWSZVSKOUYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2/c1-9-4-3-5-12(10(9)2)6-11(7-13)8-14/h3-6H,1-2H3.
What are the key properties of 2-[(2,3-dimethylphenyl)methylidene]propanedinitrile?
2-[(2,3-dimethylphenyl)methylidene]propanedinitrile has a molecular weight of 182.23 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 130159320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).