(2-hydroxy-3-nitrooxypropyl) nitrate

C3H6N2O7 — CID 12200

IUPAC(2-hydroxy-3-nitrooxypropyl) nitrate
SMILESO=[N+]([O-])OCC(O)CO[N+](=O)[O-]
InChIInChI=1S/C3H6N2O7/c6-3(1-11-4(7)8)2-12-5(9)10/h3,6H,1-2H2
InChIKeyASIGVDLTBLZXNC-UHFFFAOYSA-N
MW182.09 g/mol
LogP-1.24
Rot. Bonds6

About (2-hydroxy-3-nitrooxypropyl) nitrate

(2-hydroxy-3-nitrooxypropyl) nitrate (PubChem CID 12200) has the molecular formula C3H6N2O7 and a molecular weight of 182.09 g/mol. Its IUPAC name is (2-hydroxy-3-nitrooxypropyl) nitrate.

Molecular Properties

Compound Name(2-hydroxy-3-nitrooxypropyl) nitrate
PubChem CID12200
Molecular FormulaC3H6N2O7
Molecular Weight182.09 g/mol
Exact Mass182.02
IUPAC Name(2-hydroxy-3-nitrooxypropyl) nitrate
SMILESO=[N+]([O-])OCC(O)CO[N+](=O)[O-]
InChIInChI=1S/C3H6N2O7/c6-3(1-11-4(7)8)2-12-5(9)10/h3,6H,1-2H2
InChIKeyASIGVDLTBLZXNC-UHFFFAOYSA-N
XLogP-1.24
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.09
LogP ≤ 5-1.24
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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Related Compounds

Glyceryl 1,2-Dinitrate
CID 79076
Glycerol 1-mononitrate
CID 12211
Glycerol 2-mononitrate
CID 69280
2-(Nitrooxy)propan-1-ol
CID 89300
2-Hydroxypropyl nitrite
CID 16739326
[(2S)-2,3-dihydroxypropyl] nitrate
CID 53902179
(2S)-2,3-Bis(nitrooxy)propan-1-ol
CID 73416232
2-Hydroxypropyl nitrate
CID 89299
Nitrous acid, 2,3-dihydroxypropyl ester
CID 10307857
Nitrous acid, 1,2,3-propanetriyl ester
CID 15788595
Glycerindinitrat
CID 129628803
1,2,3-Propantrioltrinitrat
CID 129630359

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-nitrooxypropyl) nitrate?
The IUPAC name of (2-hydroxy-3-nitrooxypropyl) nitrate (CID 12200) is (2-hydroxy-3-nitrooxypropyl) nitrate.
What is the SMILES notation for (2-hydroxy-3-nitrooxypropyl) nitrate?
The canonical SMILES for (2-hydroxy-3-nitrooxypropyl) nitrate is O=[N+]([O-])OCC(O)CO[N+](=O)[O-].
What is the InChIKey of (2-hydroxy-3-nitrooxypropyl) nitrate?
The InChIKey is ASIGVDLTBLZXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O7/c6-3(1-11-4(7)8)2-12-5(9)10/h3,6H,1-2H2.
What are the key properties of (2-hydroxy-3-nitrooxypropyl) nitrate?
(2-hydroxy-3-nitrooxypropyl) nitrate has a molecular weight of 182.09 g/mol, XLogP of -1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-nitrooxypropyl) nitrate is sourced from PubChem (CID 12200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).