3-hydroxy-2-methylpentanenitrile

C6H11NO — CID 54507095

IUPAC3-hydroxy-2-methylpentanenitrile
SMILESCCC(O)C(C)C#N
InChIInChI=1S/C6H11NO/c1-3-6(8)5(2)4-7/h5-6,8H,3H2,1-2H3
InChIKeyBXZISMPEMZVBMF-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.92
Rot. Bonds2

About 3-hydroxy-2-methylpentanenitrile

3-hydroxy-2-methylpentanenitrile (PubChem CID 54507095) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 3-hydroxy-2-methylpentanenitrile.

Molecular Properties

Compound Name3-hydroxy-2-methylpentanenitrile
PubChem CID54507095
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name3-hydroxy-2-methylpentanenitrile
SMILESCCC(O)C(C)C#N
InChIInChI=1S/C6H11NO/c1-3-6(8)5(2)4-7/h5-6,8H,3H2,1-2H3
InChIKeyBXZISMPEMZVBMF-UHFFFAOYSA-N
XLogP0.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylpentanenitrile?
The IUPAC name of 3-hydroxy-2-methylpentanenitrile (CID 54507095) is 3-hydroxy-2-methylpentanenitrile.
What is the SMILES notation for 3-hydroxy-2-methylpentanenitrile?
The canonical SMILES for 3-hydroxy-2-methylpentanenitrile is CCC(O)C(C)C#N.
What is the InChIKey of 3-hydroxy-2-methylpentanenitrile?
The InChIKey is BXZISMPEMZVBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-3-6(8)5(2)4-7/h5-6,8H,3H2,1-2H3.
What are the key properties of 3-hydroxy-2-methylpentanenitrile?
3-hydroxy-2-methylpentanenitrile has a molecular weight of 113.16 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylpentanenitrile is sourced from PubChem (CID 54507095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).