[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate

C16H13BrN2O5 — CID 2625561

IUPAC[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Br)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13BrN2O5/c1-10(24-16(21)11-5-7-12(17)8-6-11)15(20)18-13-3-2-4-14(9-13)19(22)23/h2-10H,1H3,(H,18,20)/t10-/m1/s1
InChIKeyVAWHKIRHUFVMLS-SNVBAGLBSA-N
MW393.19 g/mol
LogP3.54
Rot. Bonds5

About [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate

[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate (PubChem CID 2625561) has the molecular formula C16H13BrN2O5 and a molecular weight of 393.19 g/mol. Its IUPAC name is [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
PubChem CID2625561
Molecular FormulaC16H13BrN2O5
Molecular Weight393.19 g/mol
Exact Mass392.00
IUPAC Name[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Br)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13BrN2O5/c1-10(24-16(21)11-5-7-12(17)8-6-11)15(20)18-13-3-2-4-14(9-13)19(22)23/h2-10H,1H3,(H,18,20)/t10-/m1/s1
InChIKeyVAWHKIRHUFVMLS-SNVBAGLBSA-N
XLogP3.54
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 ≤ 53.54
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'}

Analyze [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2092399
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 2426387
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790213
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598432
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768399
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473840

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The IUPAC name of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate (CID 2625561) is [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The canonical SMILES for [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate is C[C@@H](OC(=O)c1ccc(Br)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The InChIKey is VAWHKIRHUFVMLS-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13BrN2O5/c1-10(24-16(21)11-5-7-12(17)8-6-11)15(20)18-13-3-2-4-14(9-13)19(22)23/h2-10H,1H3,(H,18,20)/t10-/m1/s1.
What are the key properties of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate has a molecular weight of 393.19 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate is sourced from PubChem (CID 2625561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).