(2S)-2-hydroxy-2-methylhexanenitrile

C7H13NO — CID 10942430

IUPAC(2S)-2-hydroxy-2-methylhexanenitrile
SMILESCCCC[C@](C)(O)C#N
InChIInChI=1S/C7H13NO/c1-3-4-5-7(2,9)6-8/h9H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyCTRMPDFUGMJXKE-ZETCQYMHSA-N
MW127.19 g/mol
LogP1.45
Rot. Bonds3

About (2S)-2-hydroxy-2-methylhexanenitrile

(2S)-2-hydroxy-2-methylhexanenitrile (PubChem CID 10942430) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-methylhexanenitrile.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-methylhexanenitrile
PubChem CID10942430
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(2S)-2-hydroxy-2-methylhexanenitrile
SMILESCCCC[C@](C)(O)C#N
InChIInChI=1S/C7H13NO/c1-3-4-5-7(2,9)6-8/h9H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyCTRMPDFUGMJXKE-ZETCQYMHSA-N
XLogP1.45
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-methylhexanenitrile?
The IUPAC name of (2S)-2-hydroxy-2-methylhexanenitrile (CID 10942430) is (2S)-2-hydroxy-2-methylhexanenitrile.
What is the SMILES notation for (2S)-2-hydroxy-2-methylhexanenitrile?
The canonical SMILES for (2S)-2-hydroxy-2-methylhexanenitrile is CCCC[C@](C)(O)C#N.
What is the InChIKey of (2S)-2-hydroxy-2-methylhexanenitrile?
The InChIKey is CTRMPDFUGMJXKE-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-4-5-7(2,9)6-8/h9H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-methylhexanenitrile?
(2S)-2-hydroxy-2-methylhexanenitrile has a molecular weight of 127.19 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-methylhexanenitrile is sourced from PubChem (CID 10942430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).