methyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate

C13H16BrNO2 — CID 155457661

IUPACmethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate
SMILESCOC(=O)CN1CCc2c(C)cc(Br)cc2C1
InChIInChI=1S/C13H16BrNO2/c1-9-5-11(14)6-10-7-15(4-3-12(9)10)8-13(16)17-2/h5-6H,3-4,7-8H2,1-2H3
InChIKeyKSECBLNWIWSOMY-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.29
Rot. Bonds2

About methyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate

methyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate (PubChem CID 155457661) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate
PubChem CID155457661
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namemethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate
SMILESCOC(=O)CN1CCc2c(C)cc(Br)cc2C1
InChIInChI=1S/C13H16BrNO2/c1-9-5-11(14)6-10-7-15(4-3-12(9)10)8-13(16)17-2/h5-6H,3-4,7-8H2,1-2H3
InChIKeyKSECBLNWIWSOMY-UHFFFAOYSA-N
XLogP2.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The IUPAC name of methyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate (CID 155457661) is methyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate.
What is the SMILES notation for methyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The canonical SMILES for methyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate is COC(=O)CN1CCc2c(C)cc(Br)cc2C1.
What is the InChIKey of methyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The InChIKey is KSECBLNWIWSOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-5-11(14)6-10-7-15(4-3-12(9)10)8-13(16)17-2/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
methyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate has a molecular weight of 298.18 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate is sourced from PubChem (CID 155457661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).