phosphonatomethyl 2-bromopropanoate

C4H6BrO5P-2 — CID 21281516

IUPACphosphonatomethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCP(=O)([O-])[O-]
InChIInChI=1S/C4H8BrO5P/c1-3(5)4(6)10-2-11(7,8)9/h3H,2H2,1H3,(H2,7,8,9)/p-2
InChIKeyWMMAVKMRSZPBCZ-UHFFFAOYSA-L
MW244.96 g/mol
LogP-0.82
Rot. Bonds3

About phosphonatomethyl 2-bromopropanoate

phosphonatomethyl 2-bromopropanoate (PubChem CID 21281516) has the molecular formula C4H6BrO5P-2 and a molecular weight of 244.96 g/mol. Its IUPAC name is phosphonatomethyl 2-bromopropanoate.

Molecular Properties

Compound Namephosphonatomethyl 2-bromopropanoate
PubChem CID21281516
Molecular FormulaC4H6BrO5P-2
Molecular Weight244.96 g/mol
Exact Mass243.91
IUPAC Namephosphonatomethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCP(=O)([O-])[O-]
InChIInChI=1S/C4H8BrO5P/c1-3(5)4(6)10-2-11(7,8)9/h3H,2H2,1H3,(H2,7,8,9)/p-2
InChIKeyWMMAVKMRSZPBCZ-UHFFFAOYSA-L
XLogP-0.82
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.96
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 phosphonatomethyl 2-bromopropanoate?
The IUPAC name of phosphonatomethyl 2-bromopropanoate (CID 21281516) is phosphonatomethyl 2-bromopropanoate.
What is the SMILES notation for phosphonatomethyl 2-bromopropanoate?
The canonical SMILES for phosphonatomethyl 2-bromopropanoate is CC(Br)C(=O)OCP(=O)([O-])[O-].
What is the InChIKey of phosphonatomethyl 2-bromopropanoate?
The InChIKey is WMMAVKMRSZPBCZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H8BrO5P/c1-3(5)4(6)10-2-11(7,8)9/h3H,2H2,1H3,(H2,7,8,9)/p-2.
What are the key properties of phosphonatomethyl 2-bromopropanoate?
phosphonatomethyl 2-bromopropanoate has a molecular weight of 244.96 g/mol, XLogP of -0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonatomethyl 2-bromopropanoate is sourced from PubChem (CID 21281516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).