sodium;hydride;2-nitropropanedial;hydrate

C3H6NNaO5 — CID 173042033

IUPACsodium;hydride;2-nitropropanedial;hydrate
SMILESO.O=CC(C=O)[N+](=O)[O-].[H-].[Na+]
InChIInChI=1S/C3H3NO4.Na.H2O.H/c5-1-3(2-6)4(7)8;;;/h1-3H;;1H2;/q;+1;;-1
InChIKeyPJRCIHRLUIJYML-UHFFFAOYSA-N
MW159.07 g/mol
LogP-4.68
Rot. Bonds3

About sodium;hydride;2-nitropropanedial;hydrate

sodium;hydride;2-nitropropanedial;hydrate (PubChem CID 173042033) has the molecular formula C3H6NNaO5 and a molecular weight of 159.07 g/mol. Its IUPAC name is sodium;hydride;2-nitropropanedial;hydrate.

Molecular Properties

Compound Namesodium;hydride;2-nitropropanedial;hydrate
PubChem CID173042033
Molecular FormulaC3H6NNaO5
Molecular Weight159.07 g/mol
Exact Mass159.01
IUPAC Namesodium;hydride;2-nitropropanedial;hydrate
SMILESO.O=CC(C=O)[N+](=O)[O-].[H-].[Na+]
InChIInChI=1S/C3H3NO4.Na.H2O.H/c5-1-3(2-6)4(7)8;;;/h1-3H;;1H2;/q;+1;;-1
InChIKeyPJRCIHRLUIJYML-UHFFFAOYSA-N
XLogP-4.68
TPSA108.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.07
LogP ≤ 5-4.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-nitropropanedial;hydrate?
The IUPAC name of sodium;hydride;2-nitropropanedial;hydrate (CID 173042033) is sodium;hydride;2-nitropropanedial;hydrate.
What is the SMILES notation for sodium;hydride;2-nitropropanedial;hydrate?
The canonical SMILES for sodium;hydride;2-nitropropanedial;hydrate is O.O=CC(C=O)[N+](=O)[O-].[H-].[Na+].
What is the InChIKey of sodium;hydride;2-nitropropanedial;hydrate?
The InChIKey is PJRCIHRLUIJYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO4.Na.H2O.H/c5-1-3(2-6)4(7)8;;;/h1-3H;;1H2;/q;+1;;-1.
What are the key properties of sodium;hydride;2-nitropropanedial;hydrate?
sodium;hydride;2-nitropropanedial;hydrate has a molecular weight of 159.07 g/mol, XLogP of -4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-nitropropanedial;hydrate is sourced from PubChem (CID 173042033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).