(2S)-2-hydroxy-2-methylbut-3-enenitrile

C5H7NO — CID 173154933

IUPAC(2S)-2-hydroxy-2-methylbut-3-enenitrile
SMILESC=C[C@](C)(O)C#N
InChIInChI=1S/C5H7NO/c1-3-5(2,7)4-6/h3,7H,1H2,2H3/t5-/m0/s1
InChIKeyLSPINEDXJRUDKO-YFKPBYRVSA-N
MW97.12 g/mol
LogP0.45
Rot. Bonds1

About (2S)-2-hydroxy-2-methylbut-3-enenitrile

(2S)-2-hydroxy-2-methylbut-3-enenitrile (PubChem CID 173154933) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-methylbut-3-enenitrile.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-methylbut-3-enenitrile
PubChem CID173154933
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name(2S)-2-hydroxy-2-methylbut-3-enenitrile
SMILESC=C[C@](C)(O)C#N
InChIInChI=1S/C5H7NO/c1-3-5(2,7)4-6/h3,7H,1H2,2H3/t5-/m0/s1
InChIKeyLSPINEDXJRUDKO-YFKPBYRVSA-N
XLogP0.45
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-methylbut-3-enenitrile?
The IUPAC name of (2S)-2-hydroxy-2-methylbut-3-enenitrile (CID 173154933) is (2S)-2-hydroxy-2-methylbut-3-enenitrile.
What is the SMILES notation for (2S)-2-hydroxy-2-methylbut-3-enenitrile?
The canonical SMILES for (2S)-2-hydroxy-2-methylbut-3-enenitrile is C=C[C@](C)(O)C#N.
What is the InChIKey of (2S)-2-hydroxy-2-methylbut-3-enenitrile?
The InChIKey is LSPINEDXJRUDKO-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H7NO/c1-3-5(2,7)4-6/h3,7H,1H2,2H3/t5-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-methylbut-3-enenitrile?
(2S)-2-hydroxy-2-methylbut-3-enenitrile has a molecular weight of 97.12 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-methylbut-3-enenitrile is sourced from PubChem (CID 173154933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).