(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid

C5H12Br2ClO5P — CID 87548753

IUPAC(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid
SMILESCC(C)(CO)C(Br)OBr.O=P(O)(O)Cl
InChIInChI=1S/C5H10Br2O2.ClH2O3P/c1-5(2,3-8)4(6)9-7;1-5(2,3)4/h4,8H,3H2,1-2H3;(H2,2,3,4)
InChIKeyADPIGTYSSIPGDZ-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.37
Rot. Bonds3

About (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid

(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid (PubChem CID 87548753) has the molecular formula C5H12Br2ClO5P and a molecular weight of 378.38 g/mol. Its IUPAC name is (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid.

Molecular Properties

Compound Name(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid
PubChem CID87548753
Molecular FormulaC5H12Br2ClO5P
Molecular Weight378.38 g/mol
Exact Mass375.85
IUPAC Name(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid
SMILESCC(C)(CO)C(Br)OBr.O=P(O)(O)Cl
InChIInChI=1S/C5H10Br2O2.ClH2O3P/c1-5(2,3-8)4(6)9-7;1-5(2,3)4/h4,8H,3H2,1-2H3;(H2,2,3,4)
InChIKeyADPIGTYSSIPGDZ-UHFFFAOYSA-N
XLogP2.37
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid?
The IUPAC name of (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid (CID 87548753) is (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid.
What is the SMILES notation for (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid?
The canonical SMILES for (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid is CC(C)(CO)C(Br)OBr.O=P(O)(O)Cl.
What is the InChIKey of (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid?
The InChIKey is ADPIGTYSSIPGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Br2O2.ClH2O3P/c1-5(2,3-8)4(6)9-7;1-5(2,3)4/h4,8H,3H2,1-2H3;(H2,2,3,4).
What are the key properties of (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid?
(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid has a molecular weight of 378.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;chlorophosphonic acid is sourced from PubChem (CID 87548753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).