[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate

C22H14BrN3O5 — CID 27704595

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
SMILESN#Cc1ccccc1-c1ccccc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C22H14BrN3O5/c23-19-11-15(26(29)30)9-10-20(19)25-21(27)13-31-22(28)18-8-4-3-7-17(18)16-6-2-1-5-14(16)12-24/h1-11H,13H2,(H,25,27)
InChIKeyGBZDAYLXYLMEPE-UHFFFAOYSA-N
MW480.27 g/mol
LogP4.69
Rot. Bonds6

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate (PubChem CID 27704595) has the molecular formula C22H14BrN3O5 and a molecular weight of 480.27 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
PubChem CID27704595
Molecular FormulaC22H14BrN3O5
Molecular Weight480.27 g/mol
Exact Mass479.01
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
SMILESN#Cc1ccccc1-c1ccccc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C22H14BrN3O5/c23-19-11-15(26(29)30)9-10-20(19)25-21(27)13-31-22(28)18-8-4-3-7-17(18)16-6-2-1-5-14(16)12-24/h1-11H,13H2,(H,25,27)
InChIKeyGBZDAYLXYLMEPE-UHFFFAOYSA-N
XLogP4.69
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 54.69
H-Bond Donors ≤ 51
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-methoxycarbonylanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7521413
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522846
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 4618740
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 29498682
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate
CID 23993278
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
CID 4107951
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 35974949
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228741
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229241
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698532
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702055
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 42040954

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate (CID 27704595) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate is N#Cc1ccccc1-c1ccccc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
The InChIKey is GBZDAYLXYLMEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O5/c23-19-11-15(26(29)30)9-10-20(19)25-21(27)13-31-22(28)18-8-4-3-7-17(18)16-6-2-1-5-14(16)12-24/h1-11H,13H2,(H,25,27).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate has a molecular weight of 480.27 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 27704595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).