benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate

C23H18BrFN2O4 — CID 132590024

IUPACbenzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2c(Br)cc([N+](=O)[O-])cc2CCC1c1cccc(F)c1
InChIInChI=1S/C23H18BrFN2O4/c24-20-13-19(27(29)30)12-17-9-10-21(16-7-4-8-18(25)11-16)26(22(17)20)23(28)31-14-15-5-2-1-3-6-15/h1-8,11-13,21H,9-10,14H2
InChIKeyKIVFTFPDXIOMQZ-UHFFFAOYSA-N
MW485.31 g/mol
LogP6.33
Rot. Bonds4

About benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132590024) has the molecular formula C23H18BrFN2O4 and a molecular weight of 485.31 g/mol. Its IUPAC name is benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132590024
Molecular FormulaC23H18BrFN2O4
Molecular Weight485.31 g/mol
Exact Mass484.04
IUPAC Namebenzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2c(Br)cc([N+](=O)[O-])cc2CCC1c1cccc(F)c1
InChIInChI=1S/C23H18BrFN2O4/c24-20-13-19(27(29)30)12-17-9-10-21(16-7-4-8-18(25)11-16)26(22(17)20)23(28)31-14-15-5-2-1-3-6-15/h1-8,11-13,21H,9-10,14H2
InChIKeyKIVFTFPDXIOMQZ-UHFFFAOYSA-N
XLogP6.33
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.31
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589601
benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590126
benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589940
benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590177
benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590041
benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590063
tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589627
tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590005
benzyl 8-bromo-6-chloro-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589332
benzyl 7-bromo-6-fluoro-2-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590308
benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855504
benzyl 7-bromo-2-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590302

Frequently Asked Questions

What is the IUPAC name of benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132590024) is benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate is O=C(OCc1ccccc1)N1c2c(Br)cc([N+](=O)[O-])cc2CCC1c1cccc(F)c1.
What is the InChIKey of benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is KIVFTFPDXIOMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN2O4/c24-20-13-19(27(29)30)12-17-9-10-21(16-7-4-8-18(25)11-16)26(22(17)20)23(28)31-14-15-5-2-1-3-6-15/h1-8,11-13,21H,9-10,14H2.
What are the key properties of benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 485.31 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132590024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).