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

C16H13BrN2O5 — CID 2623672

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2)ccc1Br
InChIInChI=1S/C16H13BrN2O5/c1-10-7-12(5-6-14(10)17)18-15(20)9-24-16(21)11-3-2-4-13(8-11)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeySAGDJPQAKRENSC-UHFFFAOYSA-N
MW393.19 g/mol
LogP3.46
Rot. Bonds5

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

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate (PubChem CID 2623672) has the molecular formula C16H13BrN2O5 and a molecular weight of 393.19 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate
PubChem CID2623672
Molecular FormulaC16H13BrN2O5
Molecular Weight393.19 g/mol
Exact Mass392.00
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2)ccc1Br
InChIInChI=1S/C16H13BrN2O5/c1-10-7-12(5-6-14(10)17)18-15(20)9-24-16(21)11-3-2-4-13(8-11)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeySAGDJPQAKRENSC-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-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 18077291
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622390
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623655
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5239138
N-(4-bromo-3-methylphenyl)-2-(2-chloro-4-nitrophenoxy)acetamide
CID 2513315
N-(4-bromo-3-methylphenyl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931889
[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502037
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
CID 2622523

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate (CID 2623672) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate is Cc1cc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is SAGDJPQAKRENSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O5/c1-10-7-12(5-6-14(10)17)18-15(20)9-24-16(21)11-3-2-4-13(8-11)19(22)23/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-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-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 2623672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).