[2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate

C11H11BrN2O4 — CID 121219834

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate
SMILESCN(CC(=O)OCC(=O)c1ccc(Br)cc1)N=O
InChIInChI=1S/C11H11BrN2O4/c1-14(13-17)6-11(16)18-7-10(15)8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
InChIKeyCGQCRXLEJBKPQA-UHFFFAOYSA-N
MW315.12 g/mol
LogP1.79
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate

[2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate (PubChem CID 121219834) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate
PubChem CID121219834
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate
SMILESCN(CC(=O)OCC(=O)c1ccc(Br)cc1)N=O
InChIInChI=1S/C11H11BrN2O4/c1-14(13-17)6-11(16)18-7-10(15)8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
InChIKeyCGQCRXLEJBKPQA-UHFFFAOYSA-N
XLogP1.79
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-(N-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]-3-methylanilino)acetate
CID 2831677
[2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 130415211
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306375
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-bromo-2-methylanilino)-4-oxobutanoate
CID 3446480
[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734293
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2343386
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306427
[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790856
[2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate
CID 71383015
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
CID 2728564
1-(4-bromophenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]ethanone
CID 60892158

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate (CID 121219834) is [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate is CN(CC(=O)OCC(=O)c1ccc(Br)cc1)N=O.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate?
The InChIKey is CGQCRXLEJBKPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4/c1-14(13-17)6-11(16)18-7-10(15)8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate has a molecular weight of 315.12 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(nitroso)amino]acetate is sourced from PubChem (CID 121219834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).