2-(3,3-dimethylbutan-2-ylidene)propanedinitrile

C9H12N2 — CID 534326

IUPAC2-(3,3-dimethylbutan-2-ylidene)propanedinitrile
SMILESCC(=C(C#N)C#N)C(C)(C)C
InChIInChI=1S/C9H12N2/c1-7(9(2,3)4)8(5-10)6-11/h1-4H3
InChIKeyVFZNJHFLKDAKQD-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.40
Rot. Bonds

About 2-(3,3-dimethylbutan-2-ylidene)propanedinitrile

2-(3,3-dimethylbutan-2-ylidene)propanedinitrile (PubChem CID 534326) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2-(3,3-dimethylbutan-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3,3-dimethylbutan-2-ylidene)propanedinitrile
PubChem CID534326
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2-(3,3-dimethylbutan-2-ylidene)propanedinitrile
SMILESCC(=C(C#N)C#N)C(C)(C)C
InChIInChI=1S/C9H12N2/c1-7(9(2,3)4)8(5-10)6-11/h1-4H3
InChIKeyVFZNJHFLKDAKQD-UHFFFAOYSA-N
XLogP2.40
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.40
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-(3,3-dimethylbutan-2-ylidene)propanedinitrile?
The IUPAC name of 2-(3,3-dimethylbutan-2-ylidene)propanedinitrile (CID 534326) is 2-(3,3-dimethylbutan-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3,3-dimethylbutan-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(3,3-dimethylbutan-2-ylidene)propanedinitrile is CC(=C(C#N)C#N)C(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutan-2-ylidene)propanedinitrile?
The InChIKey is VFZNJHFLKDAKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-7(9(2,3)4)8(5-10)6-11/h1-4H3.
What are the key properties of 2-(3,3-dimethylbutan-2-ylidene)propanedinitrile?
2-(3,3-dimethylbutan-2-ylidene)propanedinitrile has a molecular weight of 148.21 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutan-2-ylidene)propanedinitrile is sourced from PubChem (CID 534326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).