[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate

C17H15BrN2O5 — CID 7725908

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15BrN2O5/c1-10-3-6-13(7-4-10)19-16(21)11(2)25-17(22)12-5-8-14(18)15(9-12)20(23)24/h3-9,11H,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyMXGFDXJFRINVMZ-NSHDSACASA-N
MW407.22 g/mol
LogP3.85
Rot. Bonds5

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate (PubChem CID 7725908) has the molecular formula C17H15BrN2O5 and a molecular weight of 407.22 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
PubChem CID7725908
Molecular FormulaC17H15BrN2O5
Molecular Weight407.22 g/mol
Exact Mass406.02
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15BrN2O5/c1-10-3-6-13(7-4-10)19-16(21)11(2)25-17(22)12-5-8-14(18)15(9-12)20(23)24/h3-9,11H,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyMXGFDXJFRINVMZ-NSHDSACASA-N
XLogP3.85
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 53.85
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

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257267
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650639
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473840
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 18777937
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate
CID 9459187
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759697
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7726026
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473861
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780805
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781535
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556
[(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 7709474

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate (CID 7725908) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate?
The InChIKey is MXGFDXJFRINVMZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H15BrN2O5/c1-10-3-6-13(7-4-10)19-16(21)11(2)25-17(22)12-5-8-14(18)15(9-12)20(23)24/h3-9,11H,1-2H3,(H,19,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate has a molecular weight of 407.22 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 7725908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).