4,4-dimethylpentanenitrile

C7H13N — CID 12656145

IUPAC4,4-dimethylpentanenitrile
SMILESCC(C)(C)CCC#N
InChIInChI=1S/C7H13N/c1-7(2,3)5-4-6-8/h4-5H2,1-3H3
InChIKeyVXVUDUCBEZFQGY-UHFFFAOYSA-N
MW111.19 g/mol
LogP2.34
Rot. Bonds1

About 4,4-dimethylpentanenitrile

4,4-dimethylpentanenitrile (PubChem CID 12656145) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name4,4-dimethylpentanenitrile
PubChem CID12656145
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name4,4-dimethylpentanenitrile
SMILESCC(C)(C)CCC#N
InChIInChI=1S/C7H13N/c1-7(2,3)5-4-6-8/h4-5H2,1-3H3
InChIKeyVXVUDUCBEZFQGY-UHFFFAOYSA-N
XLogP2.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpentanenitrile?
The IUPAC name of 4,4-dimethylpentanenitrile (CID 12656145) is 4,4-dimethylpentanenitrile.
What is the SMILES notation for 4,4-dimethylpentanenitrile?
The canonical SMILES for 4,4-dimethylpentanenitrile is CC(C)(C)CCC#N.
What is the InChIKey of 4,4-dimethylpentanenitrile?
The InChIKey is VXVUDUCBEZFQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-7(2,3)5-4-6-8/h4-5H2,1-3H3.
What are the key properties of 4,4-dimethylpentanenitrile?
4,4-dimethylpentanenitrile has a molecular weight of 111.19 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentanenitrile is sourced from PubChem (CID 12656145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).