(2S)-2-hydroxy-4-methylpentanenitrile

C6H11NO — CID 12548644

IUPAC(2S)-2-hydroxy-4-methylpentanenitrile
SMILESCC(C)C[C@H](O)C#N
InChIInChI=1S/C6H11NO/c1-5(2)3-6(8)4-7/h5-6,8H,3H2,1-2H3/t6-/m0/s1
InChIKeyHAQDYBJHNGGTLI-LURJTMIESA-N
MW113.16 g/mol
LogP0.92
Rot. Bonds2

About (2S)-2-hydroxy-4-methylpentanenitrile

(2S)-2-hydroxy-4-methylpentanenitrile (PubChem CID 12548644) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-methylpentanenitrile.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-methylpentanenitrile
PubChem CID12548644
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name(2S)-2-hydroxy-4-methylpentanenitrile
SMILESCC(C)C[C@H](O)C#N
InChIInChI=1S/C6H11NO/c1-5(2)3-6(8)4-7/h5-6,8H,3H2,1-2H3/t6-/m0/s1
InChIKeyHAQDYBJHNGGTLI-LURJTMIESA-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

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclopropyl-2-hydroxyacetonitrile
CID 11389359
3-Hydroxy-2,2,4-trimethylvaleronitrile
CID 550070
3-Hydroxy-2-methylbutanenitrile
CID 13081559
(2S)-2-Hydroxy-2,4-dimethylpentanenitrile
CID 10997045
2-Hydroxy-3-methylbutanenitrile
CID 11126188
(R)-2-Hydroxypentanenitrile
CID 11412348
3-Hydroxy-4-methylpentanenitrile
CID 2779124
(2S)-2-hydroxy-3-methylbutanenitrile
CID 11159294
2-Hydroxypentanenitrile
CID 94313
CID 15648922
CID 15648922
(4R)-4-hydroxypentanenitrile
CID 15648923
3-Hydroxycyclobutane-1-carbonitrile
CID 22408685

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-methylpentanenitrile?
The IUPAC name of (2S)-2-hydroxy-4-methylpentanenitrile (CID 12548644) is (2S)-2-hydroxy-4-methylpentanenitrile.
What is the SMILES notation for (2S)-2-hydroxy-4-methylpentanenitrile?
The canonical SMILES for (2S)-2-hydroxy-4-methylpentanenitrile is CC(C)C[C@H](O)C#N.
What is the InChIKey of (2S)-2-hydroxy-4-methylpentanenitrile?
The InChIKey is HAQDYBJHNGGTLI-LURJTMIESA-N. The full InChI is InChI=1S/C6H11NO/c1-5(2)3-6(8)4-7/h5-6,8H,3H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-methylpentanenitrile?
(2S)-2-hydroxy-4-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 (2S)-2-hydroxy-4-methylpentanenitrile is sourced from PubChem (CID 12548644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).