[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate

C21H13BrN2O7 — CID 126188399

IUPAC[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate
SMILESO=C(O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C21H13BrN2O7/c22-17-11-8-15(12-18(17)24(29)30)21(26)31-20(19(25)13-4-2-1-3-5-13)14-6-9-16(10-7-14)23(27)28/h1-12,20H/t20-/m1/s1
InChIKeyJJWIPFTZWGCUQV-HXUWFJFHSA-N
MW485.25 g/mol
LogP5.05
Rot. Bonds7

About [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate (PubChem CID 126188399) has the molecular formula C21H13BrN2O7 and a molecular weight of 485.25 g/mol. Its IUPAC name is [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate
PubChem CID126188399
Molecular FormulaC21H13BrN2O7
Molecular Weight485.25 g/mol
Exact Mass483.99
IUPAC Name[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate
SMILESO=C(O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C21H13BrN2O7/c22-17-11-8-15(12-18(17)24(29)30)21(26)31-20(19(25)13-4-2-1-3-5-13)14-6-9-16(10-7-14)23(27)28/h1-12,20H/t20-/m1/s1
InChIKeyJJWIPFTZWGCUQV-HXUWFJFHSA-N
XLogP5.05
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.25
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate
CID 1336717
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate
CID 126182621
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate
CID 126183415
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126188495
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126190529
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(propanoylamino)benzoate
CID 126185035
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate
CID 41313422
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate
CID 126187785
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 4638333

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate (CID 126188399) is [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate is O=C(O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate?
The InChIKey is JJWIPFTZWGCUQV-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H13BrN2O7/c22-17-11-8-15(12-18(17)24(29)30)21(26)31-20(19(25)13-4-2-1-3-5-13)14-6-9-16(10-7-14)23(27)28/h1-12,20H/t20-/m1/s1.
What are the key properties of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate?
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate has a molecular weight of 485.25 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 126188399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).