4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid

C12H12BrNO4 — CID 115060390

IUPAC4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2Br)C(=O)CO1
InChIInChI=1S/C12H12BrNO4/c13-9-4-2-1-3-8(9)5-14-6-10(12(16)17)18-7-11(14)15/h1-4,10H,5-7H2,(H,16,17)
InChIKeyWETWFEUXPIHVFQ-UHFFFAOYSA-N
MW314.13 g/mol
LogP1.26
Rot. Bonds3

About 4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid

4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid (PubChem CID 115060390) has the molecular formula C12H12BrNO4 and a molecular weight of 314.13 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid
PubChem CID115060390
Molecular FormulaC12H12BrNO4
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2Br)C(=O)CO1
InChIInChI=1S/C12H12BrNO4/c13-9-4-2-1-3-8(9)5-14-6-10(12(16)17)18-7-11(14)15/h1-4,10H,5-7H2,(H,16,17)
InChIKeyWETWFEUXPIHVFQ-UHFFFAOYSA-N
XLogP1.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one
CID 168688744
S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706174
6-(aminomethyl)-4-[(2-bromophenyl)methyl]-6-methylmorpholin-3-one
CID 115068056
(4aS,8aS)-6-[(2-bromophenyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147243
3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84812247
2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid
CID 80576160
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
5-oxo-4-(piperidin-4-ylmethyl)morpholine-2-carboxylic acid
CID 115102949
1-[(2-bromophenyl)methyl]-4-phenylpiperazine-2,3-dione
CID 10808383
1-[(2-bromophenyl)methyl]pyrrolidine-3,4-diol
CID 106672210
1-benzyl-5-[(2-bromophenyl)methyl]piperidin-2-one
CID 24776493
1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371953

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid?
The IUPAC name of 4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid (CID 115060390) is 4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid.
What is the SMILES notation for 4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid?
The canonical SMILES for 4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid is O=C(O)C1CN(Cc2ccccc2Br)C(=O)CO1.
What is the InChIKey of 4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid?
The InChIKey is WETWFEUXPIHVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c13-9-4-2-1-3-8(9)5-14-6-10(12(16)17)18-7-11(14)15/h1-4,10H,5-7H2,(H,16,17).
What are the key properties of 4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid?
4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid has a molecular weight of 314.13 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl]-5-oxomorpholine-2-carboxylic acid is sourced from PubChem (CID 115060390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).