2-hydroxy-3,3-dimethylbutanenitrile

C6H11NO — CID 2747993

IUPAC2-hydroxy-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(O)C#N
InChIInChI=1S/C6H11NO/c1-6(2,3)5(8)4-7/h5,8H,1-3H3
InChIKeySAOOLIIHRNLCBT-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.92
Rot. Bonds

About 2-hydroxy-3,3-dimethylbutanenitrile

2-hydroxy-3,3-dimethylbutanenitrile (PubChem CID 2747993) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 2-hydroxy-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name2-hydroxy-3,3-dimethylbutanenitrile
PubChem CID2747993
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name2-hydroxy-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(O)C#N
InChIInChI=1S/C6H11NO/c1-6(2,3)5(8)4-7/h5,8H,1-3H3
InChIKeySAOOLIIHRNLCBT-UHFFFAOYSA-N
XLogP0.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.92
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 2-hydroxy-3,3-dimethylbutanenitrile?
The IUPAC name of 2-hydroxy-3,3-dimethylbutanenitrile (CID 2747993) is 2-hydroxy-3,3-dimethylbutanenitrile.
What is the SMILES notation for 2-hydroxy-3,3-dimethylbutanenitrile?
The canonical SMILES for 2-hydroxy-3,3-dimethylbutanenitrile is CC(C)(C)C(O)C#N.
What is the InChIKey of 2-hydroxy-3,3-dimethylbutanenitrile?
The InChIKey is SAOOLIIHRNLCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-6(2,3)5(8)4-7/h5,8H,1-3H3.
What are the key properties of 2-hydroxy-3,3-dimethylbutanenitrile?
2-hydroxy-3,3-dimethylbutanenitrile has a molecular weight of 113.16 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,3-dimethylbutanenitrile is sourced from PubChem (CID 2747993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).