2-(2-methylpropylidene)propanedinitrile

C7H8N2 — CID 535850

IUPAC2-(2-methylpropylidene)propanedinitrile
SMILESCC(C)C=C(C#N)C#N
InChIInChI=1S/C7H8N2/c1-6(2)3-7(4-8)5-9/h3,6H,1-2H3
InChIKeyQJVQEWMEWWZHHF-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.62
Rot. Bonds1

About 2-(2-methylpropylidene)propanedinitrile

2-(2-methylpropylidene)propanedinitrile (PubChem CID 535850) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 2-(2-methylpropylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-methylpropylidene)propanedinitrile
PubChem CID535850
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name2-(2-methylpropylidene)propanedinitrile
SMILESCC(C)C=C(C#N)C#N
InChIInChI=1S/C7H8N2/c1-6(2)3-7(4-8)5-9/h3,6H,1-2H3
InChIKeyQJVQEWMEWWZHHF-UHFFFAOYSA-N
XLogP1.62
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylidene)propanedinitrile?
The IUPAC name of 2-(2-methylpropylidene)propanedinitrile (CID 535850) is 2-(2-methylpropylidene)propanedinitrile.
What is the SMILES notation for 2-(2-methylpropylidene)propanedinitrile?
The canonical SMILES for 2-(2-methylpropylidene)propanedinitrile is CC(C)C=C(C#N)C#N.
What is the InChIKey of 2-(2-methylpropylidene)propanedinitrile?
The InChIKey is QJVQEWMEWWZHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-6(2)3-7(4-8)5-9/h3,6H,1-2H3.
What are the key properties of 2-(2-methylpropylidene)propanedinitrile?
2-(2-methylpropylidene)propanedinitrile has a molecular weight of 120.15 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylidene)propanedinitrile is sourced from PubChem (CID 535850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).