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

C14H18BrNO2 — CID 59463272

IUPACtert-butyl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(Br)c2C1
InChIInChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-8-7-10-5-4-6-12(15)11(10)9-16/h4-6H,7-9H2,1-3H3
InChIKeyGKXSAKJDUDGJFB-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.74
Rot. Bonds

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

tert-butyl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59463272) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is tert-butyl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID59463272
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Nametert-butyl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(Br)c2C1
InChIInChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-8-7-10-5-4-6-12(15)11(10)9-16/h4-6H,7-9H2,1-3H3
InChIKeyGKXSAKJDUDGJFB-UHFFFAOYSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59463272) is tert-butyl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cccc(Br)c2C1.
What is the InChIKey of tert-butyl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GKXSAKJDUDGJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-8-7-10-5-4-6-12(15)11(10)9-16/h4-6H,7-9H2,1-3H3.
What are the key properties of tert-butyl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59463272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).