(2,3-dihydroxy-4-nitrooxybutyl) nitrate

C4H8N2O8 — CID 4262351

IUPAC(2,3-dihydroxy-4-nitrooxybutyl) nitrate
SMILESO=[N+]([O-])OCC(O)C(O)CO[N+](=O)[O-]
InChIInChI=1S/C4H8N2O8/c7-3(1-13-5(9)10)4(8)2-14-6(11)12/h3-4,7-8H,1-2H2
InChIKeyUZNJAWZXHHGSAB-UHFFFAOYSA-N
MW212.11 g/mol
LogP-1.88
Rot. Bonds7

About (2,3-dihydroxy-4-nitrooxybutyl) nitrate

(2,3-dihydroxy-4-nitrooxybutyl) nitrate (PubChem CID 4262351) has the molecular formula C4H8N2O8 and a molecular weight of 212.11 g/mol. Its IUPAC name is (2,3-dihydroxy-4-nitrooxybutyl) nitrate.

Molecular Properties

Compound Name(2,3-dihydroxy-4-nitrooxybutyl) nitrate
PubChem CID4262351
Molecular FormulaC4H8N2O8
Molecular Weight212.11 g/mol
Exact Mass212.03
IUPAC Name(2,3-dihydroxy-4-nitrooxybutyl) nitrate
SMILESO=[N+]([O-])OCC(O)C(O)CO[N+](=O)[O-]
InChIInChI=1S/C4H8N2O8/c7-3(1-13-5(9)10)4(8)2-14-6(11)12/h3-4,7-8H,1-2H2
InChIKeyUZNJAWZXHHGSAB-UHFFFAOYSA-N
XLogP-1.88
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.11
LogP ≤ 5-1.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-dihydroxy-4-nitrooxybutyl) nitrate?
The IUPAC name of (2,3-dihydroxy-4-nitrooxybutyl) nitrate (CID 4262351) is (2,3-dihydroxy-4-nitrooxybutyl) nitrate.
What is the SMILES notation for (2,3-dihydroxy-4-nitrooxybutyl) nitrate?
The canonical SMILES for (2,3-dihydroxy-4-nitrooxybutyl) nitrate is O=[N+]([O-])OCC(O)C(O)CO[N+](=O)[O-].
What is the InChIKey of (2,3-dihydroxy-4-nitrooxybutyl) nitrate?
The InChIKey is UZNJAWZXHHGSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O8/c7-3(1-13-5(9)10)4(8)2-14-6(11)12/h3-4,7-8H,1-2H2.
What are the key properties of (2,3-dihydroxy-4-nitrooxybutyl) nitrate?
(2,3-dihydroxy-4-nitrooxybutyl) nitrate has a molecular weight of 212.11 g/mol, XLogP of -1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-4-nitrooxybutyl) nitrate is sourced from PubChem (CID 4262351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).