2-[(2-methylphenyl)methylidene]propanedinitrile

C11H8N2 — CID 3765474

IUPAC2-[(2-methylphenyl)methylidene]propanedinitrile
SMILESCc1ccccc1C=C(C#N)C#N
InChIInChI=1S/C11H8N2/c1-9-4-2-3-5-11(9)6-10(7-12)8-13/h2-6H,1H3
InChIKeyKQUXXJMMRODTQF-UHFFFAOYSA-N
MW168.20 g/mol
LogP2.43
Rot. Bonds1

About 2-[(2-methylphenyl)methylidene]propanedinitrile

2-[(2-methylphenyl)methylidene]propanedinitrile (PubChem CID 3765474) has the molecular formula C11H8N2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylidene]propanedinitrile
PubChem CID3765474
Molecular FormulaC11H8N2
Molecular Weight168.20 g/mol
Exact Mass168.07
IUPAC Name2-[(2-methylphenyl)methylidene]propanedinitrile
SMILESCc1ccccc1C=C(C#N)C#N
InChIInChI=1S/C11H8N2/c1-9-4-2-3-5-11(9)6-10(7-12)8-13/h2-6H,1H3
InChIKeyKQUXXJMMRODTQF-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-methylphenyl)methylidene]propanedinitrile (CID 3765474) is 2-[(2-methylphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-methylphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-methylphenyl)methylidene]propanedinitrile is Cc1ccccc1C=C(C#N)C#N.
What is the InChIKey of 2-[(2-methylphenyl)methylidene]propanedinitrile?
The InChIKey is KQUXXJMMRODTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2/c1-9-4-2-3-5-11(9)6-10(7-12)8-13/h2-6H,1H3.
What are the key properties of 2-[(2-methylphenyl)methylidene]propanedinitrile?
2-[(2-methylphenyl)methylidene]propanedinitrile has a molecular weight of 168.20 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 3765474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).