sodium;hydride;2-methylidene-4-oxobutanenitrile

C5H6NNaO — CID 174768285

IUPACsodium;hydride;2-methylidene-4-oxobutanenitrile
SMILESC=C(C#N)CC=O.[H-].[Na+]
InChIInChI=1S/C5H5NO.Na.H/c1-5(4-6)2-3-7;;/h3H,1-2H2;;/q;+1;-1
InChIKeyIQEHIRUSCMBRES-UHFFFAOYSA-N
MW119.10 g/mol
LogP-2.23
Rot. Bonds2

About sodium;hydride;2-methylidene-4-oxobutanenitrile

sodium;hydride;2-methylidene-4-oxobutanenitrile (PubChem CID 174768285) has the molecular formula C5H6NNaO and a molecular weight of 119.10 g/mol. Its IUPAC name is sodium;hydride;2-methylidene-4-oxobutanenitrile.

Molecular Properties

Compound Namesodium;hydride;2-methylidene-4-oxobutanenitrile
PubChem CID174768285
Molecular FormulaC5H6NNaO
Molecular Weight119.10 g/mol
Exact Mass119.03
IUPAC Namesodium;hydride;2-methylidene-4-oxobutanenitrile
SMILESC=C(C#N)CC=O.[H-].[Na+]
InChIInChI=1S/C5H5NO.Na.H/c1-5(4-6)2-3-7;;/h3H,1-2H2;;/q;+1;-1
InChIKeyIQEHIRUSCMBRES-UHFFFAOYSA-N
XLogP-2.23
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.10
LogP ≤ 5-2.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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;2-methylidene-4-oxobutanenitrile?
The IUPAC name of sodium;hydride;2-methylidene-4-oxobutanenitrile (CID 174768285) is sodium;hydride;2-methylidene-4-oxobutanenitrile.
What is the SMILES notation for sodium;hydride;2-methylidene-4-oxobutanenitrile?
The canonical SMILES for sodium;hydride;2-methylidene-4-oxobutanenitrile is C=C(C#N)CC=O.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-methylidene-4-oxobutanenitrile?
The InChIKey is IQEHIRUSCMBRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO.Na.H/c1-5(4-6)2-3-7;;/h3H,1-2H2;;/q;+1;-1.
What are the key properties of sodium;hydride;2-methylidene-4-oxobutanenitrile?
sodium;hydride;2-methylidene-4-oxobutanenitrile has a molecular weight of 119.10 g/mol, XLogP of -2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-methylidene-4-oxobutanenitrile is sourced from PubChem (CID 174768285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).