sodium 1-nitropropane-1,3-diol

C3H7NNaO4+ — CID 23690969

IUPACsodium 1-nitropropane-1,3-diol
SMILESO=[N+]([O-])C(O)CCO.[Na+]
InChIInChI=1S/C3H7NO4.Na/c5-2-1-3(6)4(7)8;/h3,5-6H,1-2H2;/q;+1
InChIKeyRQZSCPLWYFCYOS-UHFFFAOYSA-N
MW144.08 g/mol
LogP-4.03
Rot. Bonds3

About sodium 1-nitropropane-1,3-diol

sodium 1-nitropropane-1,3-diol (PubChem CID 23690969) has the molecular formula C3H7NNaO4+ and a molecular weight of 144.08 g/mol. Its IUPAC name is sodium 1-nitropropane-1,3-diol.

Molecular Properties

Compound Namesodium 1-nitropropane-1,3-diol
PubChem CID23690969
Molecular FormulaC3H7NNaO4+
Molecular Weight144.08 g/mol
Exact Mass144.03
IUPAC Namesodium 1-nitropropane-1,3-diol
SMILESO=[N+]([O-])C(O)CCO.[Na+]
InChIInChI=1S/C3H7NO4.Na/c5-2-1-3(6)4(7)8;/h3,5-6H,1-2H2;/q;+1
InChIKeyRQZSCPLWYFCYOS-UHFFFAOYSA-N
XLogP-4.03
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.08
LogP ≤ 5-4.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;2,2-dinitroethanol;hydride
CID 173440263
4,4-dimethoxy-1-nitrobutan-1-ol
CID 18541811
2-(hydroxymethyl)butane-1,4-diol;nitric acid
CID 87107747
3-nitrohexane-1,5-diol
CID 88529002
sodium;propane-1,2-diol;nitrate
CID 174898627
1-nitropropan-1-ol;hydrobromide
CID 174552907
3-amino-3-chloropropan-1-ol;nitric acid
CID 173398674
4-hydroxybutan-2-yl nitrate
CID 122699892
3-bromo-4-nitropentan-1-ol
CID 174456349
silver;ethane-1,2-diol;nitrate
CID 87126324
hexasodium;pentane-1,3,5-triol;trisulfate
CID 173024311
sodium;hydride;nitric acid
CID 174891443

Frequently Asked Questions

What is the IUPAC name of sodium 1-nitropropane-1,3-diol?
The IUPAC name of sodium 1-nitropropane-1,3-diol (CID 23690969) is sodium 1-nitropropane-1,3-diol.
What is the SMILES notation for sodium 1-nitropropane-1,3-diol?
The canonical SMILES for sodium 1-nitropropane-1,3-diol is O=[N+]([O-])C(O)CCO.[Na+].
What is the InChIKey of sodium 1-nitropropane-1,3-diol?
The InChIKey is RQZSCPLWYFCYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO4.Na/c5-2-1-3(6)4(7)8;/h3,5-6H,1-2H2;/q;+1.
What are the key properties of sodium 1-nitropropane-1,3-diol?
sodium 1-nitropropane-1,3-diol has a molecular weight of 144.08 g/mol, XLogP of -4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-nitropropane-1,3-diol is sourced from PubChem (CID 23690969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).