sodium 2-nitroethanolate

C2H4NNaO3 — CID 15264148

IUPACsodium 2-nitroethanolate
SMILESO=[N+]([O-])CC[O-].[Na+]
InChIInChI=1S/C2H4NO3.Na/c4-2-1-3(5)6;/h1-2H2;/q-1;+1
InChIKeyPRGKVPLZPHINSZ-UHFFFAOYSA-N
MW113.05 g/mol
LogP-4.37
Rot. Bonds2

About sodium 2-nitroethanolate

sodium 2-nitroethanolate (PubChem CID 15264148) has the molecular formula C2H4NNaO3 and a molecular weight of 113.05 g/mol. Its IUPAC name is sodium 2-nitroethanolate.

Molecular Properties

Compound Namesodium 2-nitroethanolate
PubChem CID15264148
Molecular FormulaC2H4NNaO3
Molecular Weight113.05 g/mol
Exact Mass113.01
IUPAC Namesodium 2-nitroethanolate
SMILESO=[N+]([O-])CC[O-].[Na+]
InChIInChI=1S/C2H4NO3.Na/c4-2-1-3(5)6;/h1-2H2;/q-1;+1
InChIKeyPRGKVPLZPHINSZ-UHFFFAOYSA-N
XLogP-4.37
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.05
LogP ≤ 5-4.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,13-dinitrotridecane
CID 19902714
CID 175902819
CID 175902819
1-nitro-5-(5-nitropentyldisulfanyl)pentane
CID 118366802
1,5-dinitropentan-3-one
CID 150801945
1-nitroethane;1-nitropropane
CID 19873560
1,1,1-trichloro-3-nitropropane
CID 22061819
3-nitropropane-1,1-diamine
CID 91146188
2-nitroethanesulfonate
CID 18945789
1-nitropentane;uranium
CID 163660530
sodium;argon;nitrate
CID 174916471
2-nitroethanesulfinyl chloride
CID 165461475
sodium;nitrate;hydrofluoride
CID 160527862

Frequently Asked Questions

What is the IUPAC name of sodium 2-nitroethanolate?
The IUPAC name of sodium 2-nitroethanolate (CID 15264148) is sodium 2-nitroethanolate.
What is the SMILES notation for sodium 2-nitroethanolate?
The canonical SMILES for sodium 2-nitroethanolate is O=[N+]([O-])CC[O-].[Na+].
What is the InChIKey of sodium 2-nitroethanolate?
The InChIKey is PRGKVPLZPHINSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4NO3.Na/c4-2-1-3(5)6;/h1-2H2;/q-1;+1.
What are the key properties of sodium 2-nitroethanolate?
sodium 2-nitroethanolate has a molecular weight of 113.05 g/mol, XLogP of -4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-nitroethanolate is sourced from PubChem (CID 15264148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).