3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid

C11H10BrNO4 — CID 117010365

IUPAC3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid
SMILESO=C(O)C1CCN(c2ccccc2Br)C(=O)O1
InChIInChI=1S/C11H10BrNO4/c12-7-3-1-2-4-8(7)13-6-5-9(10(14)15)17-11(13)16/h1-4,9H,5-6H2,(H,14,15)
InChIKeyRXEXGGFHRKXWDM-UHFFFAOYSA-N
MW300.11 g/mol
LogP2.25
Rot. Bonds2

About 3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid

3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid (PubChem CID 117010365) has the molecular formula C11H10BrNO4 and a molecular weight of 300.11 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid
PubChem CID117010365
Molecular FormulaC11H10BrNO4
Molecular Weight300.11 g/mol
Exact Mass298.98
IUPAC Name3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid
SMILESO=C(O)C1CCN(c2ccccc2Br)C(=O)O1
InChIInChI=1S/C11H10BrNO4/c12-7-3-1-2-4-8(7)13-6-5-9(10(14)15)17-11(13)16/h1-4,9H,5-6H2,(H,14,15)
InChIKeyRXEXGGFHRKXWDM-UHFFFAOYSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid?
The IUPAC name of 3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid (CID 117010365) is 3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid.
What is the SMILES notation for 3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid?
The canonical SMILES for 3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid is O=C(O)C1CCN(c2ccccc2Br)C(=O)O1.
What is the InChIKey of 3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid?
The InChIKey is RXEXGGFHRKXWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4/c12-7-3-1-2-4-8(7)13-6-5-9(10(14)15)17-11(13)16/h1-4,9H,5-6H2,(H,14,15).
What are the key properties of 3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid?
3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid has a molecular weight of 300.11 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-oxo-1,3-oxazinane-6-carboxylic acid is sourced from PubChem (CID 117010365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).