sodium;hydride;3-hydroxy-2-methylbut-2-enenitrile

C5H8NNaO — CID 175260101

IUPACsodium;hydride;3-hydroxy-2-methylbut-2-enenitrile
SMILESCC(O)=C(C)C#N.[H-].[Na+]
InChIInChI=1S/C5H7NO.Na.H/c1-4(3-6)5(2)7;;/h7H,1-2H3;;/q;+1;-1
InChIKeyLMMUYDQVSOKJPX-UHFFFAOYSA-N
MW121.11 g/mol
LogP-1.52
Rot. Bonds

About sodium;hydride;3-hydroxy-2-methylbut-2-enenitrile

sodium;hydride;3-hydroxy-2-methylbut-2-enenitrile (PubChem CID 175260101) has the molecular formula C5H8NNaO and a molecular weight of 121.11 g/mol. Its IUPAC name is sodium;hydride;3-hydroxy-2-methylbut-2-enenitrile.

Molecular Properties

Compound Namesodium;hydride;3-hydroxy-2-methylbut-2-enenitrile
PubChem CID175260101
Molecular FormulaC5H8NNaO
Molecular Weight121.11 g/mol
Exact Mass121.05
IUPAC Namesodium;hydride;3-hydroxy-2-methylbut-2-enenitrile
SMILESCC(O)=C(C)C#N.[H-].[Na+]
InChIInChI=1S/C5H7NO.Na.H/c1-4(3-6)5(2)7;;/h7H,1-2H3;;/q;+1;-1
InChIKeyLMMUYDQVSOKJPX-UHFFFAOYSA-N
XLogP-1.52
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.11
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-hydroxy-2-methylbut-2-enenitrile?
The IUPAC name of sodium;hydride;3-hydroxy-2-methylbut-2-enenitrile (CID 175260101) is sodium;hydride;3-hydroxy-2-methylbut-2-enenitrile.
What is the SMILES notation for sodium;hydride;3-hydroxy-2-methylbut-2-enenitrile?
The canonical SMILES for sodium;hydride;3-hydroxy-2-methylbut-2-enenitrile is CC(O)=C(C)C#N.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-hydroxy-2-methylbut-2-enenitrile?
The InChIKey is LMMUYDQVSOKJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO.Na.H/c1-4(3-6)5(2)7;;/h7H,1-2H3;;/q;+1;-1.
What are the key properties of sodium;hydride;3-hydroxy-2-methylbut-2-enenitrile?
sodium;hydride;3-hydroxy-2-methylbut-2-enenitrile has a molecular weight of 121.11 g/mol, XLogP of -1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-hydroxy-2-methylbut-2-enenitrile is sourced from PubChem (CID 175260101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).