ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate

C21H17BrN4O7 — CID 16874416

IUPACethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H17BrN4O7/c1-2-32-21(29)20-17(11-19(28)25(24-20)14-7-5-6-13(22)10-14)33-12-18(27)23-15-8-3-4-9-16(15)26(30)31/h3-11H,2,12H2,1H3,(H,23,27)
InChIKeySJNQFJOKPFHVMC-UHFFFAOYSA-N
MW517.29 g/mol
LogP3.10
Rot. Bonds8

About ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate

ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate (PubChem CID 16874416) has the molecular formula C21H17BrN4O7 and a molecular weight of 517.29 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
PubChem CID16874416
Molecular FormulaC21H17BrN4O7
Molecular Weight517.29 g/mol
Exact Mass516.03
IUPAC Nameethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H17BrN4O7/c1-2-32-21(29)20-17(11-19(28)25(24-20)14-7-5-6-13(22)10-14)33-12-18(27)23-15-8-3-4-9-16(15)26(30)31/h3-11H,2,12H2,1H3,(H,23,27)
InChIKeySJNQFJOKPFHVMC-UHFFFAOYSA-N
XLogP3.10
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386822
ethyl 1-(3-bromophenyl)-4-[(2-chlorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 16874434
ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 7588551
ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 18579741
ethyl 1-(3-bromophenyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16832652
ethyl 4-[2-(2-ethoxyanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579804
ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7588646
ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579858
ethyl 4-[2-(3-acetamidoanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579815
ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579873
ethyl 4-[(2-methoxyacetyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839304
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579766

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate (CID 16874416) is ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
The InChIKey is SJNQFJOKPFHVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O7/c1-2-32-21(29)20-17(11-19(28)25(24-20)14-7-5-6-13(22)10-14)33-12-18(27)23-15-8-3-4-9-16(15)26(30)31/h3-11H,2,12H2,1H3,(H,23,27).
What are the key properties of ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate has a molecular weight of 517.29 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16874416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).