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

C14H18BrNO2 — CID 156777997

IUPACethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate
SMILESCCOC(=O)CN1CCc2c(C)cc(Br)cc2C1
InChIInChI=1S/C14H18BrNO2/c1-3-18-14(17)9-16-5-4-13-10(2)6-12(15)7-11(13)8-16/h6-7H,3-5,8-9H2,1-2H3
InChIKeyJIFINPDIOKCHMD-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.68
Rot. Bonds3

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

ethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate (PubChem CID 156777997) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is ethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate
PubChem CID156777997
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Nameethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate
SMILESCCOC(=O)CN1CCc2c(C)cc(Br)cc2C1
InChIInChI=1S/C14H18BrNO2/c1-3-18-14(17)9-16-5-4-13-10(2)6-12(15)7-11(13)8-16/h6-7H,3-5,8-9H2,1-2H3
InChIKeyJIFINPDIOKCHMD-UHFFFAOYSA-N
XLogP2.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The IUPAC name of ethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate (CID 156777997) is ethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The canonical SMILES for ethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate is CCOC(=O)CN1CCc2c(C)cc(Br)cc2C1.
What is the InChIKey of ethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The InChIKey is JIFINPDIOKCHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-3-18-14(17)9-16-5-4-13-10(2)6-12(15)7-11(13)8-16/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of ethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
ethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate has a molecular weight of 312.21 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate is sourced from PubChem (CID 156777997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).