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

C15H19BrN2O4 — CID 132589325

IUPACtert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC1CCc2cc([N+](=O)[O-])cc(Br)c2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19BrN2O4/c1-9-5-6-10-7-11(18(20)21)8-12(16)13(10)17(9)14(19)22-15(2,3)4/h7-9H,5-6H2,1-4H3
InChIKeyPWOMJJJITDJAPA-UHFFFAOYSA-N
MW371.23 g/mol
LogP4.43
Rot. Bonds1

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

tert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589325) has the molecular formula C15H19BrN2O4 and a molecular weight of 371.23 g/mol. Its IUPAC name is tert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589325
Molecular FormulaC15H19BrN2O4
Molecular Weight371.23 g/mol
Exact Mass370.05
IUPAC Nametert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC1CCc2cc([N+](=O)[O-])cc(Br)c2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19BrN2O4/c1-9-5-6-10-7-11(18(20)21)8-12(16)13(10)17(9)14(19)22-15(2,3)4/h7-9H,5-6H2,1-4H3
InChIKeyPWOMJJJITDJAPA-UHFFFAOYSA-N
XLogP4.43
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.43
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-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590005
tert-butyl 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589627
tert-butyl (2R)-6-fluoro-2,8-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 125183597
benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589601
tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589285
tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589276
tert-butyl 5-cyclopropyl-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167248240
tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate
CID 170995570
tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate
CID 164871469
(2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine
CID 100804935
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 178116417
tert-butyl 6-bromo-2-tert-butyl-7-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589325) is tert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate is CC1CCc2cc([N+](=O)[O-])cc(Br)c2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is PWOMJJJITDJAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O4/c1-9-5-6-10-7-11(18(20)21)8-12(16)13(10)17(9)14(19)22-15(2,3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of tert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 371.23 g/mol, XLogP of 4.43, 1 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-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).