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

C22H25BrN2O4 — CID 132589627

IUPACtert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2c(Br)cc([N+](=O)[O-])cc2CCC1CCc1ccccc1
InChIInChI=1S/C22H25BrN2O4/c1-22(2,3)29-21(26)24-17(11-9-15-7-5-4-6-8-15)12-10-16-13-18(25(27)28)14-19(23)20(16)24/h4-8,13-14,17H,9-12H2,1-3H3
InChIKeyQDLKPUHGKUDXJC-UHFFFAOYSA-N
MW461.36 g/mol
LogP6.05
Rot. Bonds4

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

tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589627) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589627
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Nametert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2c(Br)cc([N+](=O)[O-])cc2CCC1CCc1ccccc1
InChIInChI=1S/C22H25BrN2O4/c1-22(2,3)29-21(26)24-17(11-9-15-7-5-4-6-8-15)12-10-16-13-18(25(27)28)14-19(23)20(16)24/h4-8,13-14,17H,9-12H2,1-3H3
InChIKeyQDLKPUHGKUDXJC-UHFFFAOYSA-N
XLogP6.05
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 56.05
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-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590005
benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589601
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590024
tert-butyl (2S)-2-[(4-nitro-3-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 154942313
tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 156904102
benzyl 8-bromo-6-chloro-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589332
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589231

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589627) is tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1c2c(Br)cc([N+](=O)[O-])cc2CCC1CCc1ccccc1.
What is the InChIKey of tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is QDLKPUHGKUDXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-22(2,3)29-21(26)24-17(11-9-15-7-5-4-6-8-15)12-10-16-13-18(25(27)28)14-19(23)20(16)24/h4-8,13-14,17H,9-12H2,1-3H3.
What are the key properties of tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 461.36 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).