(1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite

C4H4Cl5NO6 — CID 175238730

IUPAC(1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite
SMILESO=[N+]([O-])C(O)(Cl)C(Cl)(OCl)C(Cl)(CO)OCl
InChIInChI=1S/C4H4Cl5NO6/c5-2(1-11,15-8)3(6,16-9)4(7,12)10(13)14/h11-12H,1H2
InChIKeyWFOKXDMJGBVCMV-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.35
Rot. Bonds6

About (1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite

(1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite (PubChem CID 175238730) has the molecular formula C4H4Cl5NO6 and a molecular weight of 339.34 g/mol. Its IUPAC name is (1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite.

Molecular Properties

Compound Name(1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite
PubChem CID175238730
Molecular FormulaC4H4Cl5NO6
Molecular Weight339.34 g/mol
Exact Mass336.85
IUPAC Name(1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite
SMILESO=[N+]([O-])C(O)(Cl)C(Cl)(OCl)C(Cl)(CO)OCl
InChIInChI=1S/C4H4Cl5NO6/c5-2(1-11,15-8)3(6,16-9)4(7,12)10(13)14/h11-12H,1H2
InChIKeyWFOKXDMJGBVCMV-UHFFFAOYSA-N
XLogP1.35
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-1,1-dinitrooxyethyl) nitrate
CID 14949879
2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol
CID 14071414
chloro nitrate
CID 174442535
ethyl 2-chloro-3-hydroxy-2-nitropropanoate
CID 12808021
CID 174619786
CID 174619786
trichloromethoxy nitrate
CID 13380264
2-fluoro-2-nitropropane-1,3-diol
CID 12683274
2,2,5,5-tetranitrohexane-1,6-diol
CID 4197212
1,2-dinitropropane-1,2,3-triol
CID 22563653
sulfane;trichloro(nitro)methane
CID 158062482
chloro nitrate;stibane
CID 174852416
2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane
CID 14047294

Frequently Asked Questions

What is the IUPAC name of (1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite?
The IUPAC name of (1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite (CID 175238730) is (1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite.
What is the SMILES notation for (1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite?
The canonical SMILES for (1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite is O=[N+]([O-])C(O)(Cl)C(Cl)(OCl)C(Cl)(CO)OCl.
What is the InChIKey of (1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite?
The InChIKey is WFOKXDMJGBVCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl5NO6/c5-2(1-11,15-8)3(6,16-9)4(7,12)10(13)14/h11-12H,1H2.
What are the key properties of (1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite?
(1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite has a molecular weight of 339.34 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3-trichloro-3-chlorooxy-1,4-dihydroxy-1-nitrobutan-2-yl) hypochlorite is sourced from PubChem (CID 175238730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).