[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate

C17H15BrN2O6 — CID 46795157

IUPAC[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H15BrN2O6/c1-10(16(21)19-11-3-5-12(6-4-11)20(23)24)26-17(22)14-9-13(25-2)7-8-15(14)18/h3-10H,1-2H3,(H,19,21)
InChIKeyQUHMSWCMLGOKPY-UHFFFAOYSA-N
MW423.22 g/mol
LogP3.55
Rot. Bonds6

About [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate

[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate (PubChem CID 46795157) has the molecular formula C17H15BrN2O6 and a molecular weight of 423.22 g/mol. Its IUPAC name is [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
PubChem CID46795157
Molecular FormulaC17H15BrN2O6
Molecular Weight423.22 g/mol
Exact Mass422.01
IUPAC Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H15BrN2O6/c1-10(16(21)19-11-3-5-12(6-4-11)20(23)24)26-17(22)14-9-13(25-2)7-8-15(14)18/h3-10H,1-2H3,(H,19,21)
InChIKeyQUHMSWCMLGOKPY-UHFFFAOYSA-N
XLogP3.55
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.22
LogP ≤ 53.55
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

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 55420626
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55325230
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 8733934
[1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate
CID 55547042
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 2524179
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561093
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
(2S)-2-(2-methoxy-5-nitrophenoxy)-N-(4-methoxyphenyl)propanamide
CID 8947121
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 7149004
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46621681
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429785

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate (CID 46795157) is [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
The InChIKey is QUHMSWCMLGOKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O6/c1-10(16(21)19-11-3-5-12(6-4-11)20(23)24)26-17(22)14-9-13(25-2)7-8-15(14)18/h3-10H,1-2H3,(H,19,21).
What are the key properties of [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate has a molecular weight of 423.22 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 46795157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).