[2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

C16H14BrN3O5 — CID 7752239

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C16H14BrN3O5/c1-18-14-6-5-12(20(23)24)8-13(14)16(22)25-9-15(21)19-11-4-2-3-10(17)7-11/h2-8,18H,9H2,1H3,(H,19,21)
InChIKeyUTYHODWBARHDFH-UHFFFAOYSA-N
MW408.21 g/mol
LogP3.19
Rot. Bonds6

About [2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

[2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 7752239) has the molecular formula C16H14BrN3O5 and a molecular weight of 408.21 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
PubChem CID7752239
Molecular FormulaC16H14BrN3O5
Molecular Weight408.21 g/mol
Exact Mass407.01
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C16H14BrN3O5/c1-18-14-6-5-12(20(23)24)8-13(14)16(22)25-9-15(21)19-11-4-2-3-10(17)7-11/h2-8,18H,9H2,1H3,(H,19,21)
InChIKeyUTYHODWBARHDFH-UHFFFAOYSA-N
XLogP3.19
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 53.19
H-Bond Donors ≤ 52
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-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502037
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752230
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752196
[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387832
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752228
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752027
2-amino-N-(3-bromophenyl)-5-nitrobenzamide
CID 62156590
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 9485670
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603816
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2466626
[2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684829
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (CID 7752239) is [2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is CNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is UTYHODWBARHDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O5/c1-18-14-6-5-12(20(23)24)8-13(14)16(22)25-9-15(21)19-11-4-2-3-10(17)7-11/h2-8,18H,9H2,1H3,(H,19,21).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
[2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 408.21 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 7752239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).