ethane;2-hydroxy-2-methylpropanenitrile

C6H13NO — CID 164588960

IUPACethane;2-hydroxy-2-methylpropanenitrile
SMILESCC.CC(C)(O)C#N
InChIInChI=1S/C4H7NO.C2H6/c1-4(2,6)3-5;1-2/h6H,1-2H3;1-2H3
InChIKeyHLTSVTPGXXTTGK-UHFFFAOYSA-N
MW115.18 g/mol
LogP1.31
Rot. Bonds

About ethane;2-hydroxy-2-methylpropanenitrile

ethane;2-hydroxy-2-methylpropanenitrile (PubChem CID 164588960) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is ethane;2-hydroxy-2-methylpropanenitrile.

Molecular Properties

Compound Nameethane;2-hydroxy-2-methylpropanenitrile
PubChem CID164588960
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Nameethane;2-hydroxy-2-methylpropanenitrile
SMILESCC.CC(C)(O)C#N
InChIInChI=1S/C4H7NO.C2H6/c1-4(2,6)3-5;1-2/h6H,1-2H3;1-2H3
InChIKeyHLTSVTPGXXTTGK-UHFFFAOYSA-N
XLogP1.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-methylpropanenitrile;trimethylsilane
CID 174744740
2-deuteriooxy-2-methylpropanenitrile
CID 91131204
(2R)-2-hydroxy-2,3-dimethylbutanenitrile
CID 12650901
2-(2-fluoropropan-2-yl)-2-hydroxypropanedinitrile
CID 10796849
(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile
CID 10285802
2-hydroxy-2-methylpentanenitrile
CID 10898680
2,2-dichloropropanenitrile
CID 5058831
2-methylbut-3-yn-2-ol
CID 21136603
2-fluoro-2-methylpropanenitrile
CID 10129896
2,2-dimethylbutanenitrile;ethane
CID 144998313
ethane;2-ethyl-2-methylbutanenitrile
CID 162762947
2,2,3,3,4-pentamethylhex-4-enenitrile
CID 87497102

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-2-methylpropanenitrile?
The IUPAC name of ethane;2-hydroxy-2-methylpropanenitrile (CID 164588960) is ethane;2-hydroxy-2-methylpropanenitrile.
What is the SMILES notation for ethane;2-hydroxy-2-methylpropanenitrile?
The canonical SMILES for ethane;2-hydroxy-2-methylpropanenitrile is CC.CC(C)(O)C#N.
What is the InChIKey of ethane;2-hydroxy-2-methylpropanenitrile?
The InChIKey is HLTSVTPGXXTTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C2H6/c1-4(2,6)3-5;1-2/h6H,1-2H3;1-2H3.
What are the key properties of ethane;2-hydroxy-2-methylpropanenitrile?
ethane;2-hydroxy-2-methylpropanenitrile has a molecular weight of 115.18 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 164588960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).