2-hydroxy-4-methoxy-3-methylbutanenitrile

C6H11NO2 — CID 116502277

IUPAC2-hydroxy-4-methoxy-3-methylbutanenitrile
SMILESCOCC(C)C(O)C#N
InChIInChI=1S/C6H11NO2/c1-5(4-9-2)6(8)3-7/h5-6,8H,4H2,1-2H3
InChIKeyYXAFEPMRUFXYTH-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.15
Rot. Bonds3

About 2-hydroxy-4-methoxy-3-methylbutanenitrile

2-hydroxy-4-methoxy-3-methylbutanenitrile (PubChem CID 116502277) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 2-hydroxy-4-methoxy-3-methylbutanenitrile.

Molecular Properties

Compound Name2-hydroxy-4-methoxy-3-methylbutanenitrile
PubChem CID116502277
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name2-hydroxy-4-methoxy-3-methylbutanenitrile
SMILESCOCC(C)C(O)C#N
InChIInChI=1S/C6H11NO2/c1-5(4-9-2)6(8)3-7/h5-6,8H,4H2,1-2H3
InChIKeyYXAFEPMRUFXYTH-UHFFFAOYSA-N
XLogP0.15
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)-4-methoxy-3-methylbutanenitrile
CID 116502678
4-amino-1-methoxy-2-methylpentan-3-ol
CID 116502128
2-(butan-2-ylamino)-4-methoxy-3-methylbutanenitrile
CID 116501961
1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 116503423
(2S,3S)-2,3-dihydroxybutanedinitrile
CID 102473790
1-methoxypropan-2-ol chloride
CID 23303898
1,4-dimethoxy-2-(methoxymethyl)-3-methylbutane
CID 59866935
1,1,1-trifluoro-4-methoxy-3-methylbutan-2-ol
CID 115625020
(2S)-2,3-dimethoxypropanenitrile
CID 92976102
(2R)-2-amino-3-methoxypropanenitrile
CID 94047442
1-methoxy-2-methylhex-5-en-3-ol
CID 116502507
(3S)-4-methoxy-3-methylbutanenitrile
CID 87592746

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methoxy-3-methylbutanenitrile?
The IUPAC name of 2-hydroxy-4-methoxy-3-methylbutanenitrile (CID 116502277) is 2-hydroxy-4-methoxy-3-methylbutanenitrile.
What is the SMILES notation for 2-hydroxy-4-methoxy-3-methylbutanenitrile?
The canonical SMILES for 2-hydroxy-4-methoxy-3-methylbutanenitrile is COCC(C)C(O)C#N.
What is the InChIKey of 2-hydroxy-4-methoxy-3-methylbutanenitrile?
The InChIKey is YXAFEPMRUFXYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-5(4-9-2)6(8)3-7/h5-6,8H,4H2,1-2H3.
What are the key properties of 2-hydroxy-4-methoxy-3-methylbutanenitrile?
2-hydroxy-4-methoxy-3-methylbutanenitrile has a molecular weight of 129.16 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methoxy-3-methylbutanenitrile is sourced from PubChem (CID 116502277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).