2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid

C11H13BrNO4P — CID 18630483

IUPAC2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid
SMILESO=C(O)CN1CCCOP1(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrNO4P/c12-9-2-4-10(5-3-9)18(16)13(8-11(14)15)6-1-7-17-18/h2-5H,1,6-8H2,(H,14,15)
InChIKeyDRZGTEYQHQUJFK-UHFFFAOYSA-N
MW334.11 g/mol
LogP2.07
Rot. Bonds3

About 2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid

2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid (PubChem CID 18630483) has the molecular formula C11H13BrNO4P and a molecular weight of 334.11 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid
PubChem CID18630483
Molecular FormulaC11H13BrNO4P
Molecular Weight334.11 g/mol
Exact Mass332.98
IUPAC Name2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid
SMILESO=C(O)CN1CCCOP1(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrNO4P/c12-9-2-4-10(5-3-9)18(16)13(8-11(14)15)6-1-7-17-18/h2-5H,1,6-8H2,(H,14,15)
InChIKeyDRZGTEYQHQUJFK-UHFFFAOYSA-N
XLogP2.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.11
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid (CID 18630483) is 2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid is O=C(O)CN1CCCOP1(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid?
The InChIKey is DRZGTEYQHQUJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrNO4P/c12-9-2-4-10(5-3-9)18(16)13(8-11(14)15)6-1-7-17-18/h2-5H,1,6-8H2,(H,14,15).
What are the key properties of 2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid?
2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid has a molecular weight of 334.11 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetic acid is sourced from PubChem (CID 18630483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).