[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate

C8H12N8O24 — CID 87295555

IUPAC[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
SMILESO=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].O=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/2C4H6N4O12/c2*9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h2*3-4H,1-2H2/t2*3-,4+
InChIKeyGJSUZTOHXAWNCD-IZAMPWMMSA-N
MW604.22 g/mol
LogP-2.89
Rot. Bonds22

About [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate

[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate (PubChem CID 87295555) has the molecular formula C8H12N8O24 and a molecular weight of 604.22 g/mol. Its IUPAC name is [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate.

Molecular Properties

Compound Name[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
PubChem CID87295555
Molecular FormulaC8H12N8O24
Molecular Weight604.22 g/mol
Exact Mass604.00
IUPAC Name[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
SMILESO=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].O=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/2C4H6N4O12/c2*9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h2*3-4H,1-2H2/t2*3-,4+
InChIKeyGJSUZTOHXAWNCD-IZAMPWMMSA-N
XLogP-2.89
TPSA418.96 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.22
LogP ≤ 5-2.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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

Erythrityl Tetranitrate
CID 5284553
Tetranitrin
CID 23723
CID 87176347
CID 87176347
CID 90882390
CID 90882390
[(2R,3R)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 92328086
[(2S,3R)-2,4-dinitrooxy-3-[oxo-[(2R,3S)-1,3,4-trinitrooxybutan-2-yl]oxyazaniumyl]oxybutoxy]-hydroxy-oxoazanium
CID 117930017
1,3-Dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate
CID 161184820
1,4-Dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate
CID 175111172
[(2S,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 92328087

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate?
The IUPAC name of [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate (CID 87295555) is [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate.
What is the SMILES notation for [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate?
The canonical SMILES for [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate is O=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].O=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate?
The InChIKey is GJSUZTOHXAWNCD-IZAMPWMMSA-N. The full InChI is InChI=1S/2C4H6N4O12/c2*9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h2*3-4H,1-2H2/t2*3-,4+.
What are the key properties of [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate?
[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate has a molecular weight of 604.22 g/mol, XLogP of -2.89, 22 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate is sourced from PubChem (CID 87295555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).