1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid

C11H10BrNO3 — CID 82489526

IUPAC1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)O)C2=O)cc1Br
InChIInChI=1S/C11H10BrNO3/c1-6-2-3-7(4-9(6)12)13-5-8(10(13)14)11(15)16/h2-4,8H,5H2,1H3,(H,15,16)
InChIKeyVBTUPXFTNHYJHX-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.80
Rot. Bonds2

About 1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid

1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid (PubChem CID 82489526) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid
PubChem CID82489526
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)O)C2=O)cc1Br
InChIInChI=1S/C11H10BrNO3/c1-6-2-3-7(4-9(6)12)13-5-8(10(13)14)11(15)16/h2-4,8H,5H2,1H3,(H,15,16)
InChIKeyVBTUPXFTNHYJHX-UHFFFAOYSA-N
XLogP1.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid
CID 82476080
1-(3-chloro-4-methoxyphenyl)-2-oxoazetidine-3-carboxylic acid
CID 82482397
1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid
CID 84607582
2-(3-bromo-4-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79945137
4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one
CID 113188098
4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid
CID 84608760
1-(3-bromo-4-methylphenyl)-3-methylimidazolidin-2-one
CID 117026496
1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64970829
2-[3-(3-bromo-4-methylphenyl)-1-methyl-2-oxoimidazolidin-4-yl]acetic acid
CID 84607617
1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 54964622
2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone
CID 82124959
1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 66831918

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid (CID 82489526) is 1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid is Cc1ccc(N2CC(C(=O)O)C2=O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid?
The InChIKey is VBTUPXFTNHYJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-6-2-3-7(4-9(6)12)13-5-8(10(13)14)11(15)16/h2-4,8H,5H2,1H3,(H,15,16).
What are the key properties of 1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid?
1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid has a molecular weight of 284.11 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid is sourced from PubChem (CID 82489526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).