(2,3-dihydroxy-1-nitropropyl) nitrate

C3H6N2O7 — CID 87365833

IUPAC(2,3-dihydroxy-1-nitropropyl) nitrate
SMILESO=[N+]([O-])OC(C(O)CO)[N+](=O)[O-]
InChIInChI=1S/C3H6N2O7/c6-1-2(7)3(4(8)9)12-5(10)11/h2-3,6-7H,1H2
InChIKeyIVJSFTLRFQQSBI-UHFFFAOYSA-N
MW182.09 g/mol
LogP-1.85
Rot. Bonds5

About (2,3-dihydroxy-1-nitropropyl) nitrate

(2,3-dihydroxy-1-nitropropyl) nitrate (PubChem CID 87365833) has the molecular formula C3H6N2O7 and a molecular weight of 182.09 g/mol. Its IUPAC name is (2,3-dihydroxy-1-nitropropyl) nitrate.

Molecular Properties

Compound Name(2,3-dihydroxy-1-nitropropyl) nitrate
PubChem CID87365833
Molecular FormulaC3H6N2O7
Molecular Weight182.09 g/mol
Exact Mass182.02
IUPAC Name(2,3-dihydroxy-1-nitropropyl) nitrate
SMILESO=[N+]([O-])OC(C(O)CO)[N+](=O)[O-]
InChIInChI=1S/C3H6N2O7/c6-1-2(7)3(4(8)9)12-5(10)11/h2-3,6-7H,1H2
InChIKeyIVJSFTLRFQQSBI-UHFFFAOYSA-N
XLogP-1.85
TPSA135.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.09
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze (2,3-dihydroxy-1-nitropropyl) nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-1-nitropropyl) nitrate?
The IUPAC name of (2,3-dihydroxy-1-nitropropyl) nitrate (CID 87365833) is (2,3-dihydroxy-1-nitropropyl) nitrate.
What is the SMILES notation for (2,3-dihydroxy-1-nitropropyl) nitrate?
The canonical SMILES for (2,3-dihydroxy-1-nitropropyl) nitrate is O=[N+]([O-])OC(C(O)CO)[N+](=O)[O-].
What is the InChIKey of (2,3-dihydroxy-1-nitropropyl) nitrate?
The InChIKey is IVJSFTLRFQQSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O7/c6-1-2(7)3(4(8)9)12-5(10)11/h2-3,6-7H,1H2.
What are the key properties of (2,3-dihydroxy-1-nitropropyl) nitrate?
(2,3-dihydroxy-1-nitropropyl) nitrate has a molecular weight of 182.09 g/mol, XLogP of -1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-1-nitropropyl) nitrate is sourced from PubChem (CID 87365833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).