2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid

C13H14BrNO4 — CID 117011288

IUPAC2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
SMILESCc1cc(Br)ccc1N1C(=O)OCCC1CC(=O)O
InChIInChI=1S/C13H14BrNO4/c1-8-6-9(14)2-3-11(8)15-10(7-12(16)17)4-5-19-13(15)18/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)
InChIKeyRDNHBJSNFMDMIP-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.95
Rot. Bonds3

About 2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid

2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid (PubChem CID 117011288) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
PubChem CID117011288
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
SMILESCc1cc(Br)ccc1N1C(=O)OCCC1CC(=O)O
InChIInChI=1S/C13H14BrNO4/c1-8-6-9(14)2-3-11(8)15-10(7-12(16)17)4-5-19-13(15)18/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)
InChIKeyRDNHBJSNFMDMIP-UHFFFAOYSA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid
CID 117009374
2-[1-(4-bromo-2-methylphenyl)-5-methylpiperazin-2-yl]acetic acid
CID 84607934
2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
CID 117011291
2-(3-ethyl-2-oxo-1,3-oxazinan-4-yl)acetic acid
CID 117011235
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid
CID 117010421
2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid
CID 84607841
1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid
CID 84607580
3-(4-bromophenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid
CID 117010408
(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
CID 125450927
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
CID 117008239
2-[3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinan-6-yl]acetic acid
CID 117011083

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid?
The IUPAC name of 2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid (CID 117011288) is 2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid?
The canonical SMILES for 2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid is Cc1cc(Br)ccc1N1C(=O)OCCC1CC(=O)O.
What is the InChIKey of 2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid?
The InChIKey is RDNHBJSNFMDMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-8-6-9(14)2-3-11(8)15-10(7-12(16)17)4-5-19-13(15)18/h2-3,6,10H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid?
2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid has a molecular weight of 328.16 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid is sourced from PubChem (CID 117011288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).