[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate

C21H13Br3N2O6 — CID 23741453

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate
SMILESO=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C21H13Br3N2O6/c22-12-8-14(18(27)16(24)9-12)21(29)32-19(11-4-2-1-3-5-11)20(28)25-17-7-6-13(26(30)31)10-15(17)23/h1-10,19,27H,(H,25,28)
InChIKeyRITUYHVKIRWRNM-UHFFFAOYSA-N
MW629.06 g/mol
LogP6.12
Rot. Bonds6

About [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate

[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate (PubChem CID 23741453) has the molecular formula C21H13Br3N2O6 and a molecular weight of 629.06 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate
PubChem CID23741453
Molecular FormulaC21H13Br3N2O6
Molecular Weight629.06 g/mol
Exact Mass625.83
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate
SMILESO=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C21H13Br3N2O6/c22-12-8-14(18(27)16(24)9-12)21(29)32-19(11-4-2-1-3-5-11)20(28)25-17-7-6-13(26(30)31)10-15(17)23/h1-10,19,27H,(H,25,28)
InChIKeyRITUYHVKIRWRNM-UHFFFAOYSA-N
XLogP6.12
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.06
LogP ≤ 56.12
H-Bond Donors ≤ 52
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

[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 4616603
[(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-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 55367362
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate
CID 46796455
(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] pyridine-4-carboxylate
CID 5146604
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7459023
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 41236822
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate
CID 46608761
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 42524006
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate (CID 23741453) is [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate is O=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1cc(Br)cc(Br)c1O.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate?
The InChIKey is RITUYHVKIRWRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br3N2O6/c22-12-8-14(18(27)16(24)9-12)21(29)32-19(11-4-2-1-3-5-11)20(28)25-17-7-6-13(26(30)31)10-15(17)23/h1-10,19,27H,(H,25,28).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate?
[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate has a molecular weight of 629.06 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3,5-dibromo-2-hydroxybenzoate is sourced from PubChem (CID 23741453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).