sodium;propane-1,2-diol;nitrite

C3H8NNaO4 — CID 158616438

IUPACsodium;propane-1,2-diol;nitrite
SMILESCC(O)CO.O=N[O-].[Na+]
InChIInChI=1S/C3H8O2.HNO2.Na/c1-3(5)2-4;2-1-3;/h3-5H,2H2,1H3;(H,2,3);/q;;+1/p-1
InChIKeyHXLIFSLBEBNLJI-UHFFFAOYSA-M
MW145.09 g/mol
LogP-3.39
Rot. Bonds1

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

sodium;propane-1,2-diol;nitrite (PubChem CID 158616438) has the molecular formula C3H8NNaO4 and a molecular weight of 145.09 g/mol. Its IUPAC name is sodium;propane-1,2-diol;nitrite.

Molecular Properties

Compound Namesodium;propane-1,2-diol;nitrite
PubChem CID158616438
Molecular FormulaC3H8NNaO4
Molecular Weight145.09 g/mol
Exact Mass145.04
IUPAC Namesodium;propane-1,2-diol;nitrite
SMILESCC(O)CO.O=N[O-].[Na+]
InChIInChI=1S/C3H8O2.HNO2.Na/c1-3(5)2-4;2-1-3;/h3-5H,2H2,1H3;(H,2,3);/q;;+1/p-1
InChIKeyHXLIFSLBEBNLJI-UHFFFAOYSA-M
XLogP-3.39
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.09
LogP ≤ 5-3.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propane-1,2-diol
CID 23506506
sodium;propane-1,2-diol;nitrate
CID 174898627
sodium;propane-1,2-diol;acetate
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sodium;propane-1,2-diol;acetate;trihydrate
CID 173192120
nitroxyl;propane-1,2-diol
CID 175455323
CID 160650971
CID 160650971
propane-1,2-diol;silver
CID 158521790
ozone;propane-1,2-diol
CID 161263116
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
propane-1,2-diol;yttrium(3+);trinitrate
CID 172735884
propane-1,2-diol;trihydrochloride;dihydrofluoride
CID 174772875
methanol;propane-1,2-diol;hydrochloride
CID 88632623

Frequently Asked Questions

What is the IUPAC name of sodium;propane-1,2-diol;nitrite?
The IUPAC name of sodium;propane-1,2-diol;nitrite (CID 158616438) is sodium;propane-1,2-diol;nitrite.
What is the SMILES notation for sodium;propane-1,2-diol;nitrite?
The canonical SMILES for sodium;propane-1,2-diol;nitrite is CC(O)CO.O=N[O-].[Na+].
What is the InChIKey of sodium;propane-1,2-diol;nitrite?
The InChIKey is HXLIFSLBEBNLJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O2.HNO2.Na/c1-3(5)2-4;2-1-3;/h3-5H,2H2,1H3;(H,2,3);/q;;+1/p-1.
What are the key properties of sodium;propane-1,2-diol;nitrite?
sodium;propane-1,2-diol;nitrite has a molecular weight of 145.09 g/mol, XLogP of -3.39, 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;nitrite is sourced from PubChem (CID 158616438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).