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

C12H12BrNO4 — CID 117010421

IUPAC3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid
SMILESCc1ccc(N2C(=O)OCCC2C(=O)O)c(Br)c1
InChIInChI=1S/C12H12BrNO4/c1-7-2-3-9(8(13)6-7)14-10(11(15)16)4-5-18-12(14)17/h2-3,6,10H,4-5H2,1H3,(H,15,16)
InChIKeyLQYUFMUERMUSDY-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.56
Rot. Bonds2

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

3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid (PubChem CID 117010421) has the molecular formula C12H12BrNO4 and a molecular weight of 314.13 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid
PubChem CID117010421
Molecular FormulaC12H12BrNO4
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid
SMILESCc1ccc(N2C(=O)OCCC2C(=O)O)c(Br)c1
InChIInChI=1S/C12H12BrNO4/c1-7-2-3-9(8(13)6-7)14-10(11(15)16)4-5-18-12(14)17/h2-3,6,10H,4-5H2,1H3,(H,15,16)
InChIKeyLQYUFMUERMUSDY-UHFFFAOYSA-N
XLogP2.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid
CID 117010408
2-oxo-3-phenyl-1,3-oxazinane-4-carboxylic acid
CID 83849659
2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
CID 84610221
2-[3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid
CID 117011083
2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
CID 117011288
1-(2-bromo-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
CID 139516178
(1R,2R,6S,7S)-4-(2-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2177179
1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113079456
1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid
CID 84607636
4-(2-bromo-4-methylphenyl)morpholine-3,5-dione
CID 60975341
1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82094448
[(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881464

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid?
The IUPAC name of 3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid (CID 117010421) is 3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid is Cc1ccc(N2C(=O)OCCC2C(=O)O)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid?
The InChIKey is LQYUFMUERMUSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-7-2-3-9(8(13)6-7)14-10(11(15)16)4-5-18-12(14)17/h2-3,6,10H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid?
3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid has a molecular weight of 314.13 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid is sourced from PubChem (CID 117010421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).