(2S)-2-hydroxy-2,4-dimethylpentanenitrile

C7H13NO — CID 10997045

IUPAC(2S)-2-hydroxy-2,4-dimethylpentanenitrile
SMILESCC(C)C[C@](C)(O)C#N
InChIInChI=1S/C7H13NO/c1-6(2)4-7(3,9)5-8/h6,9H,4H2,1-3H3/t7-/m0/s1
InChIKeyDWZKXPAWEWMLEJ-ZETCQYMHSA-N
MW127.19 g/mol
LogP1.31
Rot. Bonds2

About (2S)-2-hydroxy-2,4-dimethylpentanenitrile

(2S)-2-hydroxy-2,4-dimethylpentanenitrile (PubChem CID 10997045) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (2S)-2-hydroxy-2,4-dimethylpentanenitrile.

Molecular Properties

Compound Name(2S)-2-hydroxy-2,4-dimethylpentanenitrile
PubChem CID10997045
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(2S)-2-hydroxy-2,4-dimethylpentanenitrile
SMILESCC(C)C[C@](C)(O)C#N
InChIInChI=1S/C7H13NO/c1-6(2)4-7(3,9)5-8/h6,9H,4H2,1-3H3/t7-/m0/s1
InChIKeyDWZKXPAWEWMLEJ-ZETCQYMHSA-N
XLogP1.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze (2S)-2-hydroxy-2,4-dimethylpentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Hydroxy-2-methylbutyronitrile
CID 97823
(2R)-2-Hydroxy-2-methylbutanenitrile
CID 12650900
2-Ethyl-2-hydroxybutyronitrile
CID 36832
3-Hydroxy-3-methylbutanenitrile
CID 4568795
(2S)-2-hydroxy-2-methylhexanenitrile
CID 10942430
2-Cyclopropyl-2-hydroxypropanenitrile
CID 43436603
2-Hydroxy-2-methylbutyronitrile, (S)-
CID 49859714
Pentanenitrile, 2-hydroxy-2-methyl-, (2S)-
CID 11789168
2-Hydroxy-2,3-dimethylbutanenitrile
CID 219601
(S)-2-Hydroxy-2,3-dimethylbutanenitrile
CID 5326933
2-Hydroxy-2-methylpentanenitrile
CID 10898680
(2r)-2-Hydroxy-2-methylhexanenitrile
CID 11051662

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2,4-dimethylpentanenitrile?
The IUPAC name of (2S)-2-hydroxy-2,4-dimethylpentanenitrile (CID 10997045) is (2S)-2-hydroxy-2,4-dimethylpentanenitrile.
What is the SMILES notation for (2S)-2-hydroxy-2,4-dimethylpentanenitrile?
The canonical SMILES for (2S)-2-hydroxy-2,4-dimethylpentanenitrile is CC(C)C[C@](C)(O)C#N.
What is the InChIKey of (2S)-2-hydroxy-2,4-dimethylpentanenitrile?
The InChIKey is DWZKXPAWEWMLEJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13NO/c1-6(2)4-7(3,9)5-8/h6,9H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2,4-dimethylpentanenitrile?
(2S)-2-hydroxy-2,4-dimethylpentanenitrile has a molecular weight of 127.19 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2,4-dimethylpentanenitrile is sourced from PubChem (CID 10997045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).