3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid

C11H10BrNO4 — CID 117010282

IUPAC3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESO=C(O)C1COC(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C11H10BrNO4/c12-8-1-3-9(4-2-8)13-5-7(10(14)15)6-17-11(13)16/h1-4,7H,5-6H2,(H,14,15)
InChIKeyLOFZXVPXGVPUNX-UHFFFAOYSA-N
MW300.11 g/mol
LogP2.11
Rot. Bonds2

About 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid

3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid (PubChem CID 117010282) 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-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
PubChem CID117010282
Molecular FormulaC11H10BrNO4
Molecular Weight300.11 g/mol
Exact Mass298.98
IUPAC Name3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESO=C(O)C1COC(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C11H10BrNO4/c12-8-1-3-9(4-2-8)13-5-7(10(14)15)6-17-11(13)16/h1-4,7H,5-6H2,(H,14,15)
InChIKeyLOFZXVPXGVPUNX-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83850738
3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010301
3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010286
3-(4-bromophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 117011179
3-(2,6-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010267
3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010264
3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83845755
1-(4-bromophenyl)-3-hydroxyazetidin-2-one
CID 141314029
3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid
CID 117010408
3-[(4-bromophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 115060250
2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid
CID 83847070
(4R)-1-(4-bromophenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 40979269

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid (CID 117010282) is 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid is O=C(O)C1COC(=O)N(c2ccc(Br)cc2)C1.
What is the InChIKey of 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The InChIKey is LOFZXVPXGVPUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4/c12-8-1-3-9(4-2-8)13-5-7(10(14)15)6-17-11(13)16/h1-4,7H,5-6H2,(H,14,15).
What are the key properties of 3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid has a molecular weight of 300.11 g/mol, XLogP of 2.11, 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-5-carboxylic acid is sourced from PubChem (CID 117010282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).