azane;bis(trichloromethyl) carbonate

C3H3Cl6NO3 — CID 129243665

IUPACazane;bis(trichloromethyl) carbonate
SMILESN.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C3Cl6O3.H3N/c4-2(5,6)11-1(10)12-3(7,8)9;/h;1H3
InChIKeyYXFFBMZYXUVYQJ-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.96
Rot. Bonds

About azane;bis(trichloromethyl) carbonate

azane;bis(trichloromethyl) carbonate (PubChem CID 129243665) has the molecular formula C3H3Cl6NO3 and a molecular weight of 313.78 g/mol. Its IUPAC name is azane;bis(trichloromethyl) carbonate.

Molecular Properties

Compound Nameazane;bis(trichloromethyl) carbonate
PubChem CID129243665
Molecular FormulaC3H3Cl6NO3
Molecular Weight313.78 g/mol
Exact Mass310.82
IUPAC Nameazane;bis(trichloromethyl) carbonate
SMILESN.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C3Cl6O3.H3N/c4-2(5,6)11-1(10)12-3(7,8)9;/h;1H3
InChIKeyYXFFBMZYXUVYQJ-UHFFFAOYSA-N
XLogP3.96
TPSA70.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;bis(trichloromethyl) carbonate?
The IUPAC name of azane;bis(trichloromethyl) carbonate (CID 129243665) is azane;bis(trichloromethyl) carbonate.
What is the SMILES notation for azane;bis(trichloromethyl) carbonate?
The canonical SMILES for azane;bis(trichloromethyl) carbonate is N.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.
What is the InChIKey of azane;bis(trichloromethyl) carbonate?
The InChIKey is YXFFBMZYXUVYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3Cl6O3.H3N/c4-2(5,6)11-1(10)12-3(7,8)9;/h;1H3.
What are the key properties of azane;bis(trichloromethyl) carbonate?
azane;bis(trichloromethyl) carbonate has a molecular weight of 313.78 g/mol, XLogP of 3.96, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;bis(trichloromethyl) carbonate is sourced from PubChem (CID 129243665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).