[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate

C17H15BrN2O5 — CID 7650754

IUPAC[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)O[C@H](C)C(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15BrN2O5/c1-10(16(21)11-3-6-13(18)7-4-11)25-17(22)12-5-8-14(19-2)15(9-12)20(23)24/h3-10,19H,1-2H3/t10-/m1/s1
InChIKeyCTHFOYRARQLQKN-SNVBAGLBSA-N
MW407.22 g/mol
LogP3.83
Rot. Bonds6

About [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate

[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7650754) has the molecular formula C17H15BrN2O5 and a molecular weight of 407.22 g/mol. Its IUPAC name is [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7650754
Molecular FormulaC17H15BrN2O5
Molecular Weight407.22 g/mol
Exact Mass406.02
IUPAC Name[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)O[C@H](C)C(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15BrN2O5/c1-10(16(21)11-3-6-13(18)7-4-11)25-17(22)12-5-8-14(19-2)15(9-12)20(23)24/h3-10,19H,1-2H3/t10-/m1/s1
InChIKeyCTHFOYRARQLQKN-SNVBAGLBSA-N
XLogP3.83
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 53.83
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

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262253
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650745
[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262326
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650727
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650639
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262210
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257368
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382315
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473840
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 42982182

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (CID 7650754) is [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)O[C@H](C)C(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is CTHFOYRARQLQKN-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15BrN2O5/c1-10(16(21)11-3-6-13(18)7-4-11)25-17(22)12-5-8-14(19-2)15(9-12)20(23)24/h3-10,19H,1-2H3/t10-/m1/s1.
What are the key properties of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 407.22 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).