methyl 2-(5-methylisoquinolin-1-yl)acetate

C13H13NO2 — CID 82575040

IUPACmethyl 2-(5-methylisoquinolin-1-yl)acetate
SMILESCOC(=O)Cc1nccc2c(C)cccc12
InChIInChI=1S/C13H13NO2/c1-9-4-3-5-11-10(9)6-7-14-12(11)8-13(15)16-2/h3-7H,8H2,1-2H3
InChIKeyMXYIOYKJHAVDGA-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.26
Rot. Bonds2

About methyl 2-(5-methylisoquinolin-1-yl)acetate

methyl 2-(5-methylisoquinolin-1-yl)acetate (PubChem CID 82575040) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl 2-(5-methylisoquinolin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-methylisoquinolin-1-yl)acetate
PubChem CID82575040
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namemethyl 2-(5-methylisoquinolin-1-yl)acetate
SMILESCOC(=O)Cc1nccc2c(C)cccc12
InChIInChI=1S/C13H13NO2/c1-9-4-3-5-11-10(9)6-7-14-12(11)8-13(15)16-2/h3-7H,8H2,1-2H3
InChIKeyMXYIOYKJHAVDGA-UHFFFAOYSA-N
XLogP2.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-methyl-2-pyridinyl)acetate
CID 59570556
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
2-[(5-methylisoquinolin-1-yl)amino]acetic acid
CID 82570882
methyl 2-(4-chlorophthalazin-1-yl)acetate
CID 117272900
methyl 2-(3-amino-2-methyl-4-pyridinyl)acetate
CID 130681269
methyl 2-(2-amino-3-methyl-4-pyridinyl)acetate
CID 130867118
methyl 2-[3-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 133091158
methyl 2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097693
methyl 2-(2-chloro-4-methyl-3-pyridinyl)acetate
CID 129318972
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-(2-methoxy-2-oxoethyl)-8-methylquinoline-3-carboxylate
CID 10923721

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-methylisoquinolin-1-yl)acetate?
The IUPAC name of methyl 2-(5-methylisoquinolin-1-yl)acetate (CID 82575040) is methyl 2-(5-methylisoquinolin-1-yl)acetate.
What is the SMILES notation for methyl 2-(5-methylisoquinolin-1-yl)acetate?
The canonical SMILES for methyl 2-(5-methylisoquinolin-1-yl)acetate is COC(=O)Cc1nccc2c(C)cccc12.
What is the InChIKey of methyl 2-(5-methylisoquinolin-1-yl)acetate?
The InChIKey is MXYIOYKJHAVDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9-4-3-5-11-10(9)6-7-14-12(11)8-13(15)16-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-(5-methylisoquinolin-1-yl)acetate?
methyl 2-(5-methylisoquinolin-1-yl)acetate has a molecular weight of 215.25 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-methylisoquinolin-1-yl)acetate is sourced from PubChem (CID 82575040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).