2-[1-(3-methylphenyl)ethylidene]propanedinitrile

C12H10N2 — CID 86671851

IUPAC2-[1-(3-methylphenyl)ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1cccc(C)c1
InChIInChI=1S/C12H10N2/c1-9-4-3-5-11(6-9)10(2)12(7-13)8-14/h3-6H,1-2H3
InChIKeyDMMVXJQYDMBYBA-UHFFFAOYSA-N
MW182.23 g/mol
LogP2.82
Rot. Bonds1

About 2-[1-(3-methylphenyl)ethylidene]propanedinitrile

2-[1-(3-methylphenyl)ethylidene]propanedinitrile (PubChem CID 86671851) has the molecular formula C12H10N2 and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-[1-(3-methylphenyl)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3-methylphenyl)ethylidene]propanedinitrile
PubChem CID86671851
Molecular FormulaC12H10N2
Molecular Weight182.23 g/mol
Exact Mass182.08
IUPAC Name2-[1-(3-methylphenyl)ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1cccc(C)c1
InChIInChI=1S/C12H10N2/c1-9-4-3-5-11(6-9)10(2)12(7-13)8-14/h3-6H,1-2H3
InChIKeyDMMVXJQYDMBYBA-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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

bis(3-methylphenyl)methanone
CID 17848
cyanic acid;1,3-xylene
CID 174785758
3-(3-methylphenyl)but-3-enenitrile
CID 166829284
(E)-1-(3-methylphenyl)-N-[(E)-1-(3-methylphenyl)ethylideneamino]ethanimine
CID 138967495
N-cyano-3-methylbenzamide
CID 79195079
bis(acetonitrile);azane;1,3-xylene
CID 70638628
1,2-bis(3-methylphenyl)ethene-1,2-dithiol
CID 76563900
ethane;ethene;1-methyl-3-prop-1-en-2-ylbenzene
CID 142829669
ethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile
CID 143255664
(3-methylbenzoyl)azanium
CID 153183849
3-methylbenzoic acid
CID 7418
2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile
CID 86186049

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylphenyl)ethylidene]propanedinitrile?
The IUPAC name of 2-[1-(3-methylphenyl)ethylidene]propanedinitrile (CID 86671851) is 2-[1-(3-methylphenyl)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(3-methylphenyl)ethylidene]propanedinitrile?
The canonical SMILES for 2-[1-(3-methylphenyl)ethylidene]propanedinitrile is CC(=C(C#N)C#N)c1cccc(C)c1.
What is the InChIKey of 2-[1-(3-methylphenyl)ethylidene]propanedinitrile?
The InChIKey is DMMVXJQYDMBYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2/c1-9-4-3-5-11(6-9)10(2)12(7-13)8-14/h3-6H,1-2H3.
What are the key properties of 2-[1-(3-methylphenyl)ethylidene]propanedinitrile?
2-[1-(3-methylphenyl)ethylidene]propanedinitrile has a molecular weight of 182.23 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylphenyl)ethylidene]propanedinitrile is sourced from PubChem (CID 86671851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).