[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate

C9H9N3O9 — CID 54170607

IUPAC[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate
SMILESO=[N+]([O-])OCC(COc1ccc([N+](=O)[O-])cc1)O[N+](=O)[O-]
InChIInChI=1S/C9H9N3O9/c13-10(14)7-1-3-8(4-2-7)19-5-9(21-12(17)18)6-20-11(15)16/h1-4,9H,5-6H2
InChIKeyOUTHKEPVUDHTSV-UHFFFAOYSA-N
MW303.18 g/mol
LogP0.76
Rot. Bonds9

About [1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate

[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate (PubChem CID 54170607) has the molecular formula C9H9N3O9 and a molecular weight of 303.18 g/mol. Its IUPAC name is [1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate.

Molecular Properties

Compound Name[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate
PubChem CID54170607
Molecular FormulaC9H9N3O9
Molecular Weight303.18 g/mol
Exact Mass303.03
IUPAC Name[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate
SMILESO=[N+]([O-])OCC(COc1ccc([N+](=O)[O-])cc1)O[N+](=O)[O-]
InChIInChI=1S/C9H9N3O9/c13-10(14)7-1-3-8(4-2-7)19-5-9(21-12(17)18)6-20-11(15)16/h1-4,9H,5-6H2
InChIKeyOUTHKEPVUDHTSV-UHFFFAOYSA-N
XLogP0.76
TPSA157.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate
CID 88813583
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
2,3-bis(4-methoxyphenoxy)propyl nitrate
CID 3257103
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
[2-nitro-2-(4-nitrophenyl)ethyl] nitrate
CID 10611142
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
1-(iodomethoxy)-4-nitrobenzene
CID 70647757
[(2R)-2-fluoro-3-(4-nitrophenoxy)propyl]azaniumylideneazanide
CID 140847466
1-[2-(bromomethyl)butoxy]-4-nitrobenzene
CID 64994794

Frequently Asked Questions

What is the IUPAC name of [1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate?
The IUPAC name of [1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate (CID 54170607) is [1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate.
What is the SMILES notation for [1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate?
The canonical SMILES for [1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate is O=[N+]([O-])OCC(COc1ccc([N+](=O)[O-])cc1)O[N+](=O)[O-].
What is the InChIKey of [1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate?
The InChIKey is OUTHKEPVUDHTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O9/c13-10(14)7-1-3-8(4-2-7)19-5-9(21-12(17)18)6-20-11(15)16/h1-4,9H,5-6H2.
What are the key properties of [1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate?
[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate has a molecular weight of 303.18 g/mol, XLogP of 0.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate is sourced from PubChem (CID 54170607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).