[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

C20H18BrN3O6 — CID 5106141

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C20H18BrN3O6/c21-16-9-15(24(28)29)6-7-17(16)22-18(25)12-30-20(27)14-8-19(26)23(11-14)10-13-4-2-1-3-5-13/h1-7,9,14H,8,10-12H2,(H,22,25)
InChIKeyQMVCOVPSTBBWEJ-UHFFFAOYSA-N
MW476.28 g/mol
LogP2.89
Rot. Bonds7

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 5106141) has the molecular formula C20H18BrN3O6 and a molecular weight of 476.28 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID5106141
Molecular FormulaC20H18BrN3O6
Molecular Weight476.28 g/mol
Exact Mass475.04
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C20H18BrN3O6/c21-16-9-15(24(28)29)6-7-17(16)22-18(25)12-30-20(27)14-8-19(26)23(11-14)10-13-4-2-1-3-5-13/h1-7,9,14H,8,10-12H2,(H,22,25)
InChIKeyQMVCOVPSTBBWEJ-UHFFFAOYSA-N
XLogP2.89
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 52.89
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-(3-Nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5010689
[1-(2-Nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 24979936
[2-(4-Nitroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4842250
N-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3379395
[2-(4-Bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803827
[2-(4-Bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4856262
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 8393268
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 8393269
[2-(4-nitroanilino)-2-oxoethyl] (3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 8393579
[2-(4-nitroanilino)-2-oxoethyl] (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 8393580
[2-(2-Bromo-4-methylanilino)-2-oxoethyl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 16289282
[2-Oxo-2-[3-(trifluoromethyl)anilino]ethyl] 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 17260394

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 5106141) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QMVCOVPSTBBWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O6/c21-16-9-15(24(28)29)6-7-17(16)22-18(25)12-30-20(27)14-8-19(26)23(11-14)10-13-4-2-1-3-5-13/h1-7,9,14H,8,10-12H2,(H,22,25).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 476.28 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 5106141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).