(2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile

C6H11NO2 — CID 11378502

IUPAC(2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile
SMILESCC(C)(CO)[C@H](O)C#N
InChIInChI=1S/C6H11NO2/c1-6(2,4-8)5(9)3-7/h5,8-9H,4H2,1-2H3/t5-/m1/s1
InChIKeyYRISILVEKHMLPL-RXMQYKEDSA-N
MW129.16 g/mol
LogP-0.11
Rot. Bonds2

About (2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile

(2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile (PubChem CID 11378502) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name(2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile
PubChem CID11378502
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile
SMILESCC(C)(CO)[C@H](O)C#N
InChIInChI=1S/C6H11NO2/c1-6(2,4-8)5(9)3-7/h5,8-9H,4H2,1-2H3/t5-/m1/s1
InChIKeyYRISILVEKHMLPL-RXMQYKEDSA-N
XLogP-0.11
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,4-trimethylpentane-1,3-diol;hydrate
CID 176902266
2,2-dimethylbutane-1,3-diol;methane
CID 158054850
(3S)-2,2,4,4-tetramethylpentane-1,3-diol
CID 59590927
(2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile
CID 98111483
2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile
CID 79132496
2-methylpropane;2,2,4-trimethylpentane-1,3-diol
CID 160920366
2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 118432348
2,4-dihydroxy-3,3-dimethylbutanoate
CID 3283973
CID 131881947
CID 131881947
3,3-difluoro-2-hydroxy-4-methylpentanenitrile
CID 10080551
lithium 2,4-dihydroxy-3,3-dimethylbutanoate
CID 23668631
(2R)-2-formyl-3-hydroxy-2-methylpropanenitrile
CID 102204106

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile?
The IUPAC name of (2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile (CID 11378502) is (2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile.
What is the SMILES notation for (2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile?
The canonical SMILES for (2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile is CC(C)(CO)[C@H](O)C#N.
What is the InChIKey of (2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile?
The InChIKey is YRISILVEKHMLPL-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H11NO2/c1-6(2,4-8)5(9)3-7/h5,8-9H,4H2,1-2H3/t5-/m1/s1.
What are the key properties of (2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile?
(2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile has a molecular weight of 129.16 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dihydroxy-3,3-dimethylbutanenitrile is sourced from PubChem (CID 11378502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).