2-(3-methylbutylidene)propanedinitrile

C8H10N2 — CID 13146983

IUPAC2-(3-methylbutylidene)propanedinitrile
SMILESCC(C)CC=C(C#N)C#N
InChIInChI=1S/C8H10N2/c1-7(2)3-4-8(5-9)6-10/h4,7H,3H2,1-2H3
InChIKeyUZKWEKQDJYSBHN-UHFFFAOYSA-N
MW134.18 g/mol
LogP2.01
Rot. Bonds2

About 2-(3-methylbutylidene)propanedinitrile

2-(3-methylbutylidene)propanedinitrile (PubChem CID 13146983) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 2-(3-methylbutylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-methylbutylidene)propanedinitrile
PubChem CID13146983
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name2-(3-methylbutylidene)propanedinitrile
SMILESCC(C)CC=C(C#N)C#N
InChIInChI=1S/C8H10N2/c1-7(2)3-4-8(5-9)6-10/h4,7H,3H2,1-2H3
InChIKeyUZKWEKQDJYSBHN-UHFFFAOYSA-N
XLogP2.01
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 52.01
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-(3-methylbutylidene)propanedinitrile?
The IUPAC name of 2-(3-methylbutylidene)propanedinitrile (CID 13146983) is 2-(3-methylbutylidene)propanedinitrile.
What is the SMILES notation for 2-(3-methylbutylidene)propanedinitrile?
The canonical SMILES for 2-(3-methylbutylidene)propanedinitrile is CC(C)CC=C(C#N)C#N.
What is the InChIKey of 2-(3-methylbutylidene)propanedinitrile?
The InChIKey is UZKWEKQDJYSBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c1-7(2)3-4-8(5-9)6-10/h4,7H,3H2,1-2H3.
What are the key properties of 2-(3-methylbutylidene)propanedinitrile?
2-(3-methylbutylidene)propanedinitrile has a molecular weight of 134.18 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylidene)propanedinitrile is sourced from PubChem (CID 13146983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).