(2-hydroxy-4-nitrooxybutyl) nitrate

C4H8N2O7 — CID 11557461

IUPAC(2-hydroxy-4-nitrooxybutyl) nitrate
SMILESO=[N+]([O-])OCCC(O)CO[N+](=O)[O-]
InChIInChI=1S/C4H8N2O7/c7-4(3-13-6(10)11)1-2-12-5(8)9/h4,7H,1-3H2
InChIKeyUTVLJENCCRCOKQ-UHFFFAOYSA-N
MW196.11 g/mol
LogP-0.85
Rot. Bonds7

About (2-hydroxy-4-nitrooxybutyl) nitrate

(2-hydroxy-4-nitrooxybutyl) nitrate (PubChem CID 11557461) has the molecular formula C4H8N2O7 and a molecular weight of 196.11 g/mol. Its IUPAC name is (2-hydroxy-4-nitrooxybutyl) nitrate.

Molecular Properties

Compound Name(2-hydroxy-4-nitrooxybutyl) nitrate
PubChem CID11557461
Molecular FormulaC4H8N2O7
Molecular Weight196.11 g/mol
Exact Mass196.03
IUPAC Name(2-hydroxy-4-nitrooxybutyl) nitrate
SMILESO=[N+]([O-])OCCC(O)CO[N+](=O)[O-]
InChIInChI=1S/C4H8N2O7/c7-4(3-13-6(10)11)1-2-12-5(8)9/h4,7H,1-3H2
InChIKeyUTVLJENCCRCOKQ-UHFFFAOYSA-N
XLogP-0.85
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.11
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-hydroxy-4-nitrooxybutyl) nitrate?
The IUPAC name of (2-hydroxy-4-nitrooxybutyl) nitrate (CID 11557461) is (2-hydroxy-4-nitrooxybutyl) nitrate.
What is the SMILES notation for (2-hydroxy-4-nitrooxybutyl) nitrate?
The canonical SMILES for (2-hydroxy-4-nitrooxybutyl) nitrate is O=[N+]([O-])OCCC(O)CO[N+](=O)[O-].
What is the InChIKey of (2-hydroxy-4-nitrooxybutyl) nitrate?
The InChIKey is UTVLJENCCRCOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O7/c7-4(3-13-6(10)11)1-2-12-5(8)9/h4,7H,1-3H2.
What are the key properties of (2-hydroxy-4-nitrooxybutyl) nitrate?
(2-hydroxy-4-nitrooxybutyl) nitrate has a molecular weight of 196.11 g/mol, XLogP of -0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-nitrooxybutyl) nitrate is sourced from PubChem (CID 11557461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).