tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C14H17BrN2O4 — CID 138039396

IUPACtert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Br)ccc([N+](=O)[O-])c2C1
InChIInChI=1S/C14H17BrN2O4/c1-14(2,3)21-13(18)16-7-6-9-10(8-16)12(17(19)20)5-4-11(9)15/h4-5H,6-8H2,1-3H3
InChIKeyVRRHHHUEYIJZCZ-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138039396) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID138039396
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Nametert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Br)ccc([N+](=O)[O-])c2C1
InChIInChI=1S/C14H17BrN2O4/c1-14(2,3)21-13(18)16-7-6-9-10(8-16)12(17(19)20)5-4-11(9)15/h4-5H,6-8H2,1-3H3
InChIKeyVRRHHHUEYIJZCZ-UHFFFAOYSA-N
XLogP3.65
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.65
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-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118939132
tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142617477
tert-butyl 4-[(3-bromo-4-nitrophenyl)methyl]piperazine-1-carboxylate
CID 156865897
tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate
CID 177238631
5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline
CID 10470810
tert-butyl 5-cyclopropyl-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167248240
tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
CID 143233368
5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate
CID 155729383
tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene
CID 87304540
ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141197327

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138039396) is tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(Br)ccc([N+](=O)[O-])c2C1.
What is the InChIKey of tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VRRHHHUEYIJZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-14(2,3)21-13(18)16-7-6-9-10(8-16)12(17(19)20)5-4-11(9)15/h4-5H,6-8H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 357.20 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138039396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).