[(2S)-1-hydroxy-3-nitrooxypropan-2-yl] nitrate

C3H6N2O7 — CID 73416232

IUPAC[(2S)-1-hydroxy-3-nitrooxypropan-2-yl] nitrate
SMILESO=[N+]([O-])OC[C@H](CO)O[N+](=O)[O-]
InChIInChI=1S/C3H6N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2/t3-/m0/s1
InChIKeyGFVHBTOOPNJKLV-VKHMYHEASA-N
MW182.09 g/mol
LogP-1.24
Rot. Bonds6

About [(2S)-1-hydroxy-3-nitrooxypropan-2-yl] nitrate

[(2S)-1-hydroxy-3-nitrooxypropan-2-yl] nitrate (PubChem CID 73416232) has the molecular formula C3H6N2O7 and a molecular weight of 182.09 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-nitrooxypropan-2-yl] nitrate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-nitrooxypropan-2-yl] nitrate
PubChem CID73416232
Molecular FormulaC3H6N2O7
Molecular Weight182.09 g/mol
Exact Mass182.02
IUPAC Name[(2S)-1-hydroxy-3-nitrooxypropan-2-yl] nitrate
SMILESO=[N+]([O-])OC[C@H](CO)O[N+](=O)[O-]
InChIInChI=1S/C3H6N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2/t3-/m0/s1
InChIKeyGFVHBTOOPNJKLV-VKHMYHEASA-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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-nitrooxypropan-2-yl] nitrate?
The IUPAC name of [(2S)-1-hydroxy-3-nitrooxypropan-2-yl] nitrate (CID 73416232) is [(2S)-1-hydroxy-3-nitrooxypropan-2-yl] nitrate.
What is the SMILES notation for [(2S)-1-hydroxy-3-nitrooxypropan-2-yl] nitrate?
The canonical SMILES for [(2S)-1-hydroxy-3-nitrooxypropan-2-yl] nitrate is O=[N+]([O-])OC[C@H](CO)O[N+](=O)[O-].
What is the InChIKey of [(2S)-1-hydroxy-3-nitrooxypropan-2-yl] nitrate?
The InChIKey is GFVHBTOOPNJKLV-VKHMYHEASA-N. The full InChI is InChI=1S/C3H6N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2/t3-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-nitrooxypropan-2-yl] nitrate?
[(2S)-1-hydroxy-3-nitrooxypropan-2-yl] 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 [(2S)-1-hydroxy-3-nitrooxypropan-2-yl] nitrate is sourced from PubChem (CID 73416232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).