benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate

C21H23BrN2O4 — CID 132589601

IUPACbenzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)C1CCc2cc([N+](=O)[O-])cc(Br)c2N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23BrN2O4/c1-21(2,3)18-10-9-15-11-16(24(26)27)12-17(22)19(15)23(18)20(25)28-13-14-7-5-4-6-8-14/h4-8,11-12,18H,9-10,13H2,1-3H3
InChIKeyACPUCEBYDRSMSS-UHFFFAOYSA-N
MW447.33 g/mol
LogP5.86
Rot. Bonds3

About benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589601) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589601
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Namebenzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)C1CCc2cc([N+](=O)[O-])cc(Br)c2N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23BrN2O4/c1-21(2,3)18-10-9-15-11-16(24(26)27)12-17(22)19(15)23(18)20(25)28-13-14-7-5-4-6-8-14/h4-8,11-12,18H,9-10,13H2,1-3H3
InChIKeyACPUCEBYDRSMSS-UHFFFAOYSA-N
XLogP5.86
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.33
LogP ≤ 55.86
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-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590024
tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589627
benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589553
tert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589325
benzyl 8-bromo-6-chloro-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589332
tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590005
benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589940
benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141123853
benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589380
1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate
CID 12850937
benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589235
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661

Frequently Asked Questions

What is the IUPAC name of benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589601) is benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)C1CCc2cc([N+](=O)[O-])cc(Br)c2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is ACPUCEBYDRSMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-21(2,3)18-10-9-15-11-16(24(26)27)12-17(22)19(15)23(18)20(25)28-13-14-7-5-4-6-8-14/h4-8,11-12,18H,9-10,13H2,1-3H3.
What are the key properties of benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 447.33 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).