(2S)-2-hydroxy-2,3,3-trimethylbutanenitrile

C7H13NO — CID 54189769

IUPAC(2S)-2-hydroxy-2,3,3-trimethylbutanenitrile
SMILESCC(C)(C)[C@](C)(O)C#N
InChIInChI=1S/C7H13NO/c1-6(2,3)7(4,9)5-8/h9H,1-4H3/t7-/m1/s1
InChIKeyPHRSLUPJKDVWPF-SSDOTTSWSA-N
MW127.19 g/mol
LogP1.31
Rot. Bonds

About (2S)-2-hydroxy-2,3,3-trimethylbutanenitrile

(2S)-2-hydroxy-2,3,3-trimethylbutanenitrile (PubChem CID 54189769) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (2S)-2-hydroxy-2,3,3-trimethylbutanenitrile.

Molecular Properties

Compound Name(2S)-2-hydroxy-2,3,3-trimethylbutanenitrile
PubChem CID54189769
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(2S)-2-hydroxy-2,3,3-trimethylbutanenitrile
SMILESCC(C)(C)[C@](C)(O)C#N
InChIInChI=1S/C7H13NO/c1-6(2,3)7(4,9)5-8/h9H,1-4H3/t7-/m1/s1
InChIKeyPHRSLUPJKDVWPF-SSDOTTSWSA-N
XLogP1.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.31
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 (2S)-2-hydroxy-2,3,3-trimethylbutanenitrile?
The IUPAC name of (2S)-2-hydroxy-2,3,3-trimethylbutanenitrile (CID 54189769) is (2S)-2-hydroxy-2,3,3-trimethylbutanenitrile.
What is the SMILES notation for (2S)-2-hydroxy-2,3,3-trimethylbutanenitrile?
The canonical SMILES for (2S)-2-hydroxy-2,3,3-trimethylbutanenitrile is CC(C)(C)[C@](C)(O)C#N.
What is the InChIKey of (2S)-2-hydroxy-2,3,3-trimethylbutanenitrile?
The InChIKey is PHRSLUPJKDVWPF-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H13NO/c1-6(2,3)7(4,9)5-8/h9H,1-4H3/t7-/m1/s1.
What are the key properties of (2S)-2-hydroxy-2,3,3-trimethylbutanenitrile?
(2S)-2-hydroxy-2,3,3-trimethylbutanenitrile has a molecular weight of 127.19 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2,3,3-trimethylbutanenitrile is sourced from PubChem (CID 54189769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).