[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

C18H11Br2N3O6 — CID 16796671

IUPAC[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H11Br2N3O6/c19-12-5-9(23(27)28)6-13(20)17(12)22-16(25)8-29-18(26)11-7-15(24)21-14-4-2-1-3-10(11)14/h1-7H,8H2,(H,21,24)(H,22,25)
InChIKeyUGLNAVOXYKPCLO-UHFFFAOYSA-N
MW525.11 g/mol
LogP3.76
Rot. Bonds5

About [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 16796671) has the molecular formula C18H11Br2N3O6 and a molecular weight of 525.11 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID16796671
Molecular FormulaC18H11Br2N3O6
Molecular Weight525.11 g/mol
Exact Mass522.90
IUPAC Name[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H11Br2N3O6/c19-12-5-9(23(27)28)6-13(20)17(12)22-16(25)8-29-18(26)11-7-15(24)21-14-4-2-1-3-10(11)14/h1-7H,8H2,(H,21,24)(H,22,25)
InChIKeyUGLNAVOXYKPCLO-UHFFFAOYSA-N
XLogP3.76
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.11
LogP ≤ 53.76
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-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573652
[2-(4-methoxyanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573596
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761895
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2413178
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761777
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2489819
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2435196
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573641
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573437
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2626977
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2358570
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate
CID 1128714

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (CID 16796671) is [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is UGLNAVOXYKPCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Br2N3O6/c19-12-5-9(23(27)28)6-13(20)17(12)22-16(25)8-29-18(26)11-7-15(24)21-14-4-2-1-3-10(11)14/h1-7H,8H2,(H,21,24)(H,22,25).
What are the key properties of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 525.11 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 16796671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).