[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate

C17H13BrN2O6 — CID 2165374

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13BrN2O6/c18-13-5-1-12(2-6-13)17(23)19-9-16(22)26-10-15(21)11-3-7-14(8-4-11)20(24)25/h1-8H,9-10H2,(H,19,23)
InChIKeyGJIALAKVTGBMJU-UHFFFAOYSA-N
MW421.20 g/mol
LogP2.51
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate

[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate (PubChem CID 2165374) has the molecular formula C17H13BrN2O6 and a molecular weight of 421.20 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
PubChem CID2165374
Molecular FormulaC17H13BrN2O6
Molecular Weight421.20 g/mol
Exact Mass420.00
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13BrN2O6/c18-13-5-1-12(2-6-13)17(23)19-9-16(22)26-10-15(21)11-3-7-14(8-4-11)20(24)25/h1-8H,9-10H2,(H,19,23)
InChIKeyGJIALAKVTGBMJU-UHFFFAOYSA-N
XLogP2.51
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
[2-(4-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 2185288
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
CID 2839550
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 35716358
cyanomethyl 2-[(4-bromobenzoyl)amino]acetate
CID 9364242
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 41329975
(3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate
CID 5161518
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 7877988
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4644821
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4673786
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 35643288

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate (CID 2165374) is [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The InChIKey is GJIALAKVTGBMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O6/c18-13-5-1-12(2-6-13)17(23)19-9-16(22)26-10-15(21)11-3-7-14(8-4-11)20(24)25/h1-8H,9-10H2,(H,19,23).
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate has a molecular weight of 421.20 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate is sourced from PubChem (CID 2165374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).