(2S)-2,4-dimethylpentanenitrile

C7H13N — CID 121493485

IUPAC(2S)-2,4-dimethylpentanenitrile
SMILESCC(C)CC(C)C#N
InChIInChI=1S/C7H13N/c1-6(2)4-7(3)5-8/h6-7H,4H2,1-3H3
InChIKeyCOXCGWKSEPPDAA-UHFFFAOYSA-N
MW111.19 g/mol
LogP2.19
Rot. Bonds2

About (2S)-2,4-dimethylpentanenitrile

(2S)-2,4-dimethylpentanenitrile (PubChem CID 121493485) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is (2S)-2,4-dimethylpentanenitrile.

Molecular Properties

Compound Name(2S)-2,4-dimethylpentanenitrile
PubChem CID121493485
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name(2S)-2,4-dimethylpentanenitrile
SMILESCC(C)CC(C)C#N
InChIInChI=1S/C7H13N/c1-6(2)4-7(3)5-8/h6-7H,4H2,1-3H3
InChIKeyCOXCGWKSEPPDAA-UHFFFAOYSA-N
XLogP2.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethylpentanenitrile?
The IUPAC name of (2S)-2,4-dimethylpentanenitrile (CID 121493485) is (2S)-2,4-dimethylpentanenitrile.
What is the SMILES notation for (2S)-2,4-dimethylpentanenitrile?
The canonical SMILES for (2S)-2,4-dimethylpentanenitrile is CC(C)CC(C)C#N.
What is the InChIKey of (2S)-2,4-dimethylpentanenitrile?
The InChIKey is COXCGWKSEPPDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-6(2)4-7(3)5-8/h6-7H,4H2,1-3H3.
What are the key properties of (2S)-2,4-dimethylpentanenitrile?
(2S)-2,4-dimethylpentanenitrile has a molecular weight of 111.19 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethylpentanenitrile is sourced from PubChem (CID 121493485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).