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

C3H6N2O6 — CID 21075956

IUPAC[(2S)-1-nitrooxypropan-2-yl] nitrate
SMILESC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3/t3-/m0/s1
InChIKeyPSXCGTLGGVDWFU-VKHMYHEASA-N
MW166.09 g/mol
LogP-0.21
Rot. Bonds5

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

[(2S)-1-nitrooxypropan-2-yl] nitrate (PubChem CID 21075956) has the molecular formula C3H6N2O6 and a molecular weight of 166.09 g/mol. Its IUPAC name is [(2S)-1-nitrooxypropan-2-yl] nitrate.

Molecular Properties

Compound Name[(2S)-1-nitrooxypropan-2-yl] nitrate
PubChem CID21075956
Molecular FormulaC3H6N2O6
Molecular Weight166.09 g/mol
Exact Mass166.02
IUPAC Name[(2S)-1-nitrooxypropan-2-yl] nitrate
SMILESC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3/t3-/m0/s1
InChIKeyPSXCGTLGGVDWFU-VKHMYHEASA-N
XLogP-0.21
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.09
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Nitroglycerin
CID 4510
Propylene glycol dinitrate
CID 22933
Isopropyl nitrate
CID 15575
Isopropyl nitrite
CID 10929
Butane-2,3-diyl dinitrate
CID 93031
1-nitrooxybutan-2-yl Nitrate
CID 89393
Butane-1,2,3-triyl trinitrate
CID 55196
Nitrous acid, 1,2,3-propanetriyl ester
CID 15788595
2,3-Dinitrooxy-pentane
CID 54379461
(1-Fluoro-3-nitrooxypropan-2-yl) nitrate
CID 10197965
N-isopropyloxy-N'-nitrodiazene N-oxide
CID 129802812
Propan-2-yloxy nitrate
CID 21611700

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-nitrooxypropan-2-yl] nitrate?
The IUPAC name of [(2S)-1-nitrooxypropan-2-yl] nitrate (CID 21075956) is [(2S)-1-nitrooxypropan-2-yl] nitrate.
What is the SMILES notation for [(2S)-1-nitrooxypropan-2-yl] nitrate?
The canonical SMILES for [(2S)-1-nitrooxypropan-2-yl] nitrate is C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [(2S)-1-nitrooxypropan-2-yl] nitrate?
The InChIKey is PSXCGTLGGVDWFU-VKHMYHEASA-N. The full InChI is InChI=1S/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3/t3-/m0/s1.
What are the key properties of [(2S)-1-nitrooxypropan-2-yl] nitrate?
[(2S)-1-nitrooxypropan-2-yl] nitrate has a molecular weight of 166.09 g/mol, XLogP of -0.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-nitrooxypropan-2-yl] nitrate is sourced from PubChem (CID 21075956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).