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

C20H20BrClN2O4 — CID 132590005

IUPACtert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2c(Br)cc([N+](=O)[O-])cc2CCC1c1ccccc1Cl
InChIInChI=1S/C20H20BrClN2O4/c1-20(2,3)28-19(25)23-17(14-6-4-5-7-16(14)22)9-8-12-10-13(24(26)27)11-15(21)18(12)23/h4-7,10-11,17H,8-9H2,1-3H3
InChIKeyNLXKINULCQQCFQ-UHFFFAOYSA-N
MW467.75 g/mol
LogP6.44
Rot. Bonds2

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

tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132590005) has the molecular formula C20H20BrClN2O4 and a molecular weight of 467.75 g/mol. Its IUPAC name is tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132590005
Molecular FormulaC20H20BrClN2O4
Molecular Weight467.75 g/mol
Exact Mass466.03
IUPAC Nametert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2c(Br)cc([N+](=O)[O-])cc2CCC1c1ccccc1Cl
InChIInChI=1S/C20H20BrClN2O4/c1-20(2,3)28-19(25)23-17(14-6-4-5-7-16(14)22)9-8-12-10-13(24(26)27)11-15(21)18(12)23/h4-7,10-11,17H,8-9H2,1-3H3
InChIKeyNLXKINULCQQCFQ-UHFFFAOYSA-N
XLogP6.44
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.75
LogP ≤ 56.44
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

tert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589325
tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589627
benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589601
tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589985
tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 70842395
tert-butyl 5-cyclopropyl-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167248240
tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590125
tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589730
tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589459
benzyl 7-bromo-2-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590302
7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 85197002
tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590188

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132590005) is tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1c2c(Br)cc([N+](=O)[O-])cc2CCC1c1ccccc1Cl.
What is the InChIKey of tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is NLXKINULCQQCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2O4/c1-20(2,3)28-19(25)23-17(14-6-4-5-7-16(14)22)9-8-12-10-13(24(26)27)11-15(21)18(12)23/h4-7,10-11,17H,8-9H2,1-3H3.
What are the key properties of tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 467.75 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132590005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).