2-hydroxy-2-methylhexanenitrile

C7H13NO — CID 10942429

IUPAC2-hydroxy-2-methylhexanenitrile
SMILESCCCCC(C)(O)C#N
InChIInChI=1S/C7H13NO/c1-3-4-5-7(2,9)6-8/h9H,3-5H2,1-2H3
InChIKeyCTRMPDFUGMJXKE-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.45
Rot. Bonds3

About 2-hydroxy-2-methylhexanenitrile

2-hydroxy-2-methylhexanenitrile (PubChem CID 10942429) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-hydroxy-2-methylhexanenitrile.

Molecular Properties

Compound Name2-hydroxy-2-methylhexanenitrile
PubChem CID10942429
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-hydroxy-2-methylhexanenitrile
SMILESCCCCC(C)(O)C#N
InChIInChI=1S/C7H13NO/c1-3-4-5-7(2,9)6-8/h9H,3-5H2,1-2H3
InChIKeyCTRMPDFUGMJXKE-UHFFFAOYSA-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'}

Analyze 2-hydroxy-2-methylhexanenitrile 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-methylpentanenitrile
CID 10898680
2-ethyl-2-methylhexanenitrile
CID 57197936
2-hydroxy-2-methylpentanedinitrile
CID 23346026
5-methylnon-1-en-3-yn-5-ol
CID 13206978
2-hydroxy-2,6,10,14-tetramethylpentadecanenitrile
CID 3268041
(10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol
CID 92854568
3-hydroxy-2,2,3-trimethyloctanenitrile
CID 80560062
boric acid;2-hexyl-2-methyloctanenitrile
CID 175281254
(2S)-2-hydroxy-2,5-dimethylhexanenitrile
CID 71347470
2-hydroxy-2-methylhex-5-enenitrile
CID 22561336
gold;2-methylhexan-2-ol
CID 18513333
2-methylhexan-2-ol;yttrium
CID 58823506

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methylhexanenitrile?
The IUPAC name of 2-hydroxy-2-methylhexanenitrile (CID 10942429) is 2-hydroxy-2-methylhexanenitrile.
What is the SMILES notation for 2-hydroxy-2-methylhexanenitrile?
The canonical SMILES for 2-hydroxy-2-methylhexanenitrile is CCCCC(C)(O)C#N.
What is the InChIKey of 2-hydroxy-2-methylhexanenitrile?
The InChIKey is CTRMPDFUGMJXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-4-5-7(2,9)6-8/h9H,3-5H2,1-2H3.
What are the key properties of 2-hydroxy-2-methylhexanenitrile?
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 2-hydroxy-2-methylhexanenitrile is sourced from PubChem (CID 10942429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).