[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate

C18H14BrN5O5 — CID 55516989

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(Cc2ccccc2)nn1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H14BrN5O5/c19-14-8-13(24(27)28)6-7-15(14)20-17(25)11-29-18(26)16-10-23(22-21-16)9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,20,25)
InChIKeyZPBWNICOOKFTIX-UHFFFAOYSA-N
MW460.24 g/mol
LogP2.79
Rot. Bonds7

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate (PubChem CID 55516989) has the molecular formula C18H14BrN5O5 and a molecular weight of 460.24 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
PubChem CID55516989
Molecular FormulaC18H14BrN5O5
Molecular Weight460.24 g/mol
Exact Mass459.02
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(Cc2ccccc2)nn1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H14BrN5O5/c19-14-8-13(24(27)28)6-7-15(14)20-17(25)11-29-18(26)16-10-23(22-21-16)9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,20,25)
InChIKeyZPBWNICOOKFTIX-UHFFFAOYSA-N
XLogP2.79
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-oxoethyl] 1H-indazole-3-carboxylate
CID 35974949
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640843
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyltriazole-4-carboxylate
CID 55517290
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 29498682
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516548
1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione
CID 56958684
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55485291
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 27704595
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55517288
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 42962937
ethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 23735991
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640676

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate (CID 55516989) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate is O=C(COC(=O)c1cn(Cc2ccccc2)nn1)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The InChIKey is ZPBWNICOOKFTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O5/c19-14-8-13(24(27)28)6-7-15(14)20-17(25)11-29-18(26)16-10-23(22-21-16)9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,20,25).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate has a molecular weight of 460.24 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 55516989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).