2,3-dihydroxypropyl nitrate

C3H7NO5 — CID 12211

IUPAC2,3-dihydroxypropyl nitrate
SMILESO=[N+]([O-])OCC(O)CO
InChIInChI=1S/C3H7NO5/c5-1-3(6)2-9-4(7)8/h3,5-6H,1-2H2
InChIKeyHXWLJBVVXXBZCM-UHFFFAOYSA-N
MW137.09 g/mol
LogP-1.45
Rot. Bonds4

About 2,3-dihydroxypropyl nitrate

2,3-dihydroxypropyl nitrate (PubChem CID 12211) has the molecular formula C3H7NO5 and a molecular weight of 137.09 g/mol. Its IUPAC name is 2,3-dihydroxypropyl nitrate.

Molecular Properties

Compound Name2,3-dihydroxypropyl nitrate
PubChem CID12211
Molecular FormulaC3H7NO5
Molecular Weight137.09 g/mol
Exact Mass137.03
IUPAC Name2,3-dihydroxypropyl nitrate
SMILESO=[N+]([O-])OCC(O)CO
InChIInChI=1S/C3H7NO5/c5-1-3(6)2-9-4(7)8/h3,5-6H,1-2H2
InChIKeyHXWLJBVVXXBZCM-UHFFFAOYSA-N
XLogP-1.45
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.09
LogP ≤ 5-1.45
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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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl nitrate?
The IUPAC name of 2,3-dihydroxypropyl nitrate (CID 12211) is 2,3-dihydroxypropyl nitrate.
What is the SMILES notation for 2,3-dihydroxypropyl nitrate?
The canonical SMILES for 2,3-dihydroxypropyl nitrate is O=[N+]([O-])OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl nitrate?
The InChIKey is HXWLJBVVXXBZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO5/c5-1-3(6)2-9-4(7)8/h3,5-6H,1-2H2.
What are the key properties of 2,3-dihydroxypropyl nitrate?
2,3-dihydroxypropyl nitrate has a molecular weight of 137.09 g/mol, XLogP of -1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl nitrate is sourced from PubChem (CID 12211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).