3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid

C11H10BrNO4 — CID 117010408

IUPAC3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid
SMILESO=C(O)C1CCOC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO4/c12-7-1-3-8(4-2-7)13-9(10(14)15)5-6-17-11(13)16/h1-4,9H,5-6H2,(H,14,15)
InChIKeyKKRBTZUMFBITNA-UHFFFAOYSA-N
MW300.11 g/mol
LogP2.25
Rot. Bonds2

About 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid

3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid (PubChem CID 117010408) has the molecular formula C11H10BrNO4 and a molecular weight of 300.11 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid
PubChem CID117010408
Molecular FormulaC11H10BrNO4
Molecular Weight300.11 g/mol
Exact Mass298.98
IUPAC Name3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid
SMILESO=C(O)C1CCOC(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO4/c12-7-1-3-8(4-2-7)13-9(10(14)15)5-6-17-11(13)16/h1-4,9H,5-6H2,(H,14,15)
InChIKeyKKRBTZUMFBITNA-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-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid (CID 117010408) is 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid is O=C(O)C1CCOC(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid?
The InChIKey is KKRBTZUMFBITNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4/c12-7-1-3-8(4-2-7)13-9(10(14)15)5-6-17-11(13)16/h1-4,9H,5-6H2,(H,14,15).
What are the key properties of 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid?
3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-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-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid is sourced from PubChem (CID 117010408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).