[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate

C16H13BrN2O5 — CID 9454754

IUPAC[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C16H13BrN2O5/c1-10-6-7-11(8-13(10)17)18-15(20)9-24-16(21)12-4-2-3-5-14(12)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeyFKLPYYAXGMMAJS-UHFFFAOYSA-N
MW393.19 g/mol
LogP3.46
Rot. Bonds5

About [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate

[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate (PubChem CID 9454754) has the molecular formula C16H13BrN2O5 and a molecular weight of 393.19 g/mol. Its IUPAC name is [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate
PubChem CID9454754
Molecular FormulaC16H13BrN2O5
Molecular Weight393.19 g/mol
Exact Mass392.00
IUPAC Name[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C16H13BrN2O5/c1-10-6-7-11(8-13(10)17)18-15(20)9-24-16(21)12-4-2-3-5-14(12)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeyFKLPYYAXGMMAJS-UHFFFAOYSA-N
XLogP3.46
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.19
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864342
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531055
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 2619648
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate
CID 9454763
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564684
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726160
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-nitrobenzoate
CID 7463573
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 8859744

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate (CID 9454754) is [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate is Cc1ccc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is FKLPYYAXGMMAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O5/c1-10-6-7-11(8-13(10)17)18-15(20)9-24-16(21)12-4-2-3-5-14(12)19(22)23/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate?
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 393.19 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 9454754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).