Sodium nitromalonaldehyde monohydrate

C₃H₄NNaO₅CAS 53821-72-0157.06 g/mol

Open in Covalent MOL file

Aldehyde Alkene Nitro

Properties

Molecular formula: C₃H₄NNaO₅
Molar mass: 157.06 g/mol
Exact mass: 156.9987 Da
logP: -5.16Crippen estimate
Polar surface area: 114.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H228 Flammable solid100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P240, P241, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P405, P501

Identifiers

CAS number

53821-72-0

SMILES

C(=C(\C=O)/[N+](=O)[O-])\[O-].O.[Na+]

InChIKey

MCCIGIZBACKHDO-BFAXJPPBSA-M

InChI

InChI=1S/C3H3NO4.Na.H2O/c5-1-3(2-6)4(7)8;;/h1-2,5H;;1H2/q;+1;/p-1/b3-1+;;

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

Sodium;(E)-2-nitro-3-oxoprop-1-en-1-olate;hydrate
Sodium N-oxido-1,3-dioxopropanimine oxide hydrate
Sodium 2-nitro-1,3-dioxopropan-2-ide hydrate
Sodium 2-nitro-3-oxoprop-1-en-1-olate hydrate
Sodium nitromalondialdehyde monohydrate
Sodium2-nitro-1,3-dioxopropan-2-idehydrate

Reactions

SODIUM NITROMALONALDEHYDE MONOHYDRATE (Malonaldehyde, nitro-, sodium derivative)product

Work with Sodium nitromalonaldehyde monohydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

PubChem CAS Common Chemistry NIST WebBook