methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate

C11H12BrNO2 — CID 170899608

IUPACmethyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)CNCC2
InChIInChI=1S/C11H12BrNO2/c1-15-11(14)7-4-8-6-13-3-2-9(8)10(12)5-7/h4-5,13H,2-3,6H2,1H3
InChIKeyXZRHNULFFPDIFK-UHFFFAOYSA-N
MW270.13 g/mol
LogP1.88
Rot. Bonds1

About methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate

methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate (PubChem CID 170899608) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
PubChem CID170899608
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Namemethyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)CNCC2
InChIInChI=1S/C11H12BrNO2/c1-15-11(14)7-4-8-6-13-3-2-9(8)10(12)5-7/h4-5,13H,2-3,6H2,1H3
InChIKeyXZRHNULFFPDIFK-UHFFFAOYSA-N
XLogP1.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
methyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate
CID 130064567
methyl 7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxylate
CID 138987651
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
CID 131617097
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride
CID 56777020
5-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 83901594
7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate
CID 167735324
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496
methyl 2-oxo-5,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate
CID 52987735
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
methyl 6-bromo-2,3-dihydro-1H-indene-5-carboxylate
CID 125427256

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
The IUPAC name of methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate (CID 170899608) is methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate.
What is the SMILES notation for methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
The canonical SMILES for methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate is COC(=O)c1cc(Br)c2c(c1)CNCC2.
What is the InChIKey of methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
The InChIKey is XZRHNULFFPDIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-15-11(14)7-4-8-6-13-3-2-9(8)10(12)5-7/h4-5,13H,2-3,6H2,1H3.
What are the key properties of methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate has a molecular weight of 270.13 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate is sourced from PubChem (CID 170899608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).