(2-bromo-2-oxoethyl)phosphonic acid

C2H4BrO4P — CID 87391057

IUPAC(2-bromo-2-oxoethyl)phosphonic acid
SMILESO=C(Br)CP(=O)(O)O
InChIInChI=1S/C2H4BrO4P/c3-2(4)1-8(5,6)7/h1H2,(H2,5,6,7)
InChIKeyDVIPHTYJIJTLEV-UHFFFAOYSA-N
MW202.93 g/mol
LogP0.09
Rot. Bonds2

About (2-bromo-2-oxoethyl)phosphonic acid

(2-bromo-2-oxoethyl)phosphonic acid (PubChem CID 87391057) has the molecular formula C2H4BrO4P and a molecular weight of 202.93 g/mol. Its IUPAC name is (2-bromo-2-oxoethyl)phosphonic acid.

Molecular Properties

Compound Name(2-bromo-2-oxoethyl)phosphonic acid
PubChem CID87391057
Molecular FormulaC2H4BrO4P
Molecular Weight202.93 g/mol
Exact Mass201.90
IUPAC Name(2-bromo-2-oxoethyl)phosphonic acid
SMILESO=C(Br)CP(=O)(O)O
InChIInChI=1S/C2H4BrO4P/c3-2(4)1-8(5,6)7/h1H2,(H2,5,6,7)
InChIKeyDVIPHTYJIJTLEV-UHFFFAOYSA-N
XLogP0.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.93
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-2-oxoethyl)phosphonic acid?
The IUPAC name of (2-bromo-2-oxoethyl)phosphonic acid (CID 87391057) is (2-bromo-2-oxoethyl)phosphonic acid.
What is the SMILES notation for (2-bromo-2-oxoethyl)phosphonic acid?
The canonical SMILES for (2-bromo-2-oxoethyl)phosphonic acid is O=C(Br)CP(=O)(O)O.
What is the InChIKey of (2-bromo-2-oxoethyl)phosphonic acid?
The InChIKey is DVIPHTYJIJTLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4BrO4P/c3-2(4)1-8(5,6)7/h1H2,(H2,5,6,7).
What are the key properties of (2-bromo-2-oxoethyl)phosphonic acid?
(2-bromo-2-oxoethyl)phosphonic acid has a molecular weight of 202.93 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2-oxoethyl)phosphonic acid is sourced from PubChem (CID 87391057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).