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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Related Compounds

4,4-dimethylpentanenitrile;2,2-dimethylpropane
CID 165090579
2,2-dimethylpentanedinitrile
CID 19809777
3-[3,3-dimethylbutyl(methyl)amino]propanenitrile
CID 60684407
2-hydroxy-2-methylpentanedinitrile
CID 23346026
4-methoxy-4-methylpentanenitrile
CID 89129728
4-(methoxymethyl)-4-methylheptanedinitrile
CID 123915841
9-hydroxy-4,4,7,7-tetramethylnonanenitrile
CID 166904994
tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane
CID 157213296
4-amino-5,5-difluoro-4-methylpentanenitrile
CID 20725275
3-cyano-N-(3,3-dimethylbutyl)propanamide
CID 115173922
3-methylsulfanylpentane-1,3,5-tricarbonitrile
CID 146474780
5-hydroxy-5-methylhexanenitrile
CID 19885706

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).