[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate

C21H18BrN3O6 — CID 55367362

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
SMILESCc1noc(C)c1CC(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1
InChIInChI=1S/C21H18BrN3O6/c1-12-16(13(2)31-24-12)11-19(26)30-20(14-6-4-3-5-7-14)21(27)23-18-9-8-15(25(28)29)10-17(18)22/h3-10,20H,11H2,1-2H3,(H,23,27)
InChIKeyDKJDODUMPMSEDE-UHFFFAOYSA-N
MW488.29 g/mol
LogP4.43
Rot. Bonds7

About [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate

[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate (PubChem CID 55367362) has the molecular formula C21H18BrN3O6 and a molecular weight of 488.29 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
PubChem CID55367362
Molecular FormulaC21H18BrN3O6
Molecular Weight488.29 g/mol
Exact Mass487.04
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
SMILESCc1noc(C)c1CC(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1
InChIInChI=1S/C21H18BrN3O6/c1-12-16(13(2)31-24-12)11-19(26)30-20(14-6-4-3-5-7-14)21(27)23-18-9-8-15(25(28)29)10-17(18)22/h3-10,20H,11H2,1-2H3,(H,23,27)
InChIKeyDKJDODUMPMSEDE-UHFFFAOYSA-N
XLogP4.43
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 54.43
H-Bond Donors ≤ 51
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-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate
CID 42524266
[(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 98410096
[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4616603
[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23741453
2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline
CID 133347618
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenyl)acetate
CID 43007850
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 42963264
(2R)-N-(2-bromo-4-nitrophenyl)-2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-phenylacetamide
CID 25361593
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
2-methoxy-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide
CID 23790591
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 7890357
(2R)-N-(2-bromo-4-nitrophenyl)-2-(furan-2-ylmethylamino)-2-phenylacetamide
CID 25351239

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate (CID 55367362) is [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate is Cc1noc(C)c1CC(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate?
The InChIKey is DKJDODUMPMSEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O6/c1-12-16(13(2)31-24-12)11-19(26)30-20(14-6-4-3-5-7-14)21(27)23-18-9-8-15(25(28)29)10-17(18)22/h3-10,20H,11H2,1-2H3,(H,23,27).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate?
[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate has a molecular weight of 488.29 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate is sourced from PubChem (CID 55367362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).