sodium;propane-1,2-diol;nitrate

C3H8NNaO5 — CID 174898627

IUPACsodium;propane-1,2-diol;nitrate
SMILESCC(O)CO.O=[N+]([O-])[O-].[Na+]
InChIInChI=1S/C3H8O2.NO3.Na/c1-3(5)2-4;2-1(3)4;/h3-5H,2H2,1H3;;/q;-1;+1
InChIKeyFMYCGBAEZUSWTP-UHFFFAOYSA-N
MW161.09 g/mol
LogP-3.88
Rot. Bonds1

About sodium;propane-1,2-diol;nitrate

sodium;propane-1,2-diol;nitrate (PubChem CID 174898627) has the molecular formula C3H8NNaO5 and a molecular weight of 161.09 g/mol. Its IUPAC name is sodium;propane-1,2-diol;nitrate.

Molecular Properties

Compound Namesodium;propane-1,2-diol;nitrate
PubChem CID174898627
Molecular FormulaC3H8NNaO5
Molecular Weight161.09 g/mol
Exact Mass161.03
IUPAC Namesodium;propane-1,2-diol;nitrate
SMILESCC(O)CO.O=[N+]([O-])[O-].[Na+]
InChIInChI=1S/C3H8O2.NO3.Na/c1-3(5)2-4;2-1(3)4;/h3-5H,2H2,1H3;;/q;-1;+1
InChIKeyFMYCGBAEZUSWTP-UHFFFAOYSA-N
XLogP-3.88
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.09
LogP ≤ 5-3.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of sodium;propane-1,2-diol;nitrate?
The IUPAC name of sodium;propane-1,2-diol;nitrate (CID 174898627) is sodium;propane-1,2-diol;nitrate.
What is the SMILES notation for sodium;propane-1,2-diol;nitrate?
The canonical SMILES for sodium;propane-1,2-diol;nitrate is CC(O)CO.O=[N+]([O-])[O-].[Na+].
What is the InChIKey of sodium;propane-1,2-diol;nitrate?
The InChIKey is FMYCGBAEZUSWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.NO3.Na/c1-3(5)2-4;2-1(3)4;/h3-5H,2H2,1H3;;/q;-1;+1.
What are the key properties of sodium;propane-1,2-diol;nitrate?
sodium;propane-1,2-diol;nitrate has a molecular weight of 161.09 g/mol, XLogP of -3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;propane-1,2-diol;nitrate is sourced from PubChem (CID 174898627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).