methyl 7-methylisoquinoline-1-carboxylate

C12H11NO2 — CID 82572057

IUPACmethyl 7-methylisoquinoline-1-carboxylate
SMILESCOC(=O)c1nccc2ccc(C)cc12
InChIInChI=1S/C12H11NO2/c1-8-3-4-9-5-6-13-11(10(9)7-8)12(14)15-2/h3-7H,1-2H3
InChIKeyXOCAVISOOIRSQW-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.33
Rot. Bonds1

About methyl 7-methylisoquinoline-1-carboxylate

methyl 7-methylisoquinoline-1-carboxylate (PubChem CID 82572057) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 7-methylisoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-methylisoquinoline-1-carboxylate
PubChem CID82572057
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Namemethyl 7-methylisoquinoline-1-carboxylate
SMILESCOC(=O)c1nccc2ccc(C)cc12
InChIInChI=1S/C12H11NO2/c1-8-3-4-9-5-6-13-11(10(9)7-8)12(14)15-2/h3-7H,1-2H3
InChIKeyXOCAVISOOIRSQW-UHFFFAOYSA-N
XLogP2.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 7-fluoroisoquinoline-1-carboxylate
CID 82572059
N-hydroxy-7-methylisoquinoline-1-carboxamide
CID 82574344
methyl 6-chloroisoquinoline-1-carboxylate
CID 82572070
N,7-dimethylisoquinolin-1-amine
CID 59108894
1,7-dimethylisoquinoline
CID 59050335
methyl 4-methylpyridine-2-carboxylate
CID 10920693
[2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823431
1-fluoro-7-methylisoquinoline
CID 150517558
methyl 3-fluoro-4-methylpyridine-2-carboxylate
CID 130618402
methyl 2-iodo-1H-pyrrolo[2,3-c]pyridine-7-carboxylate
CID 174253439
7-methylisoquinolin-1-amine
CID 18727905
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974

Frequently Asked Questions

What is the IUPAC name of methyl 7-methylisoquinoline-1-carboxylate?
The IUPAC name of methyl 7-methylisoquinoline-1-carboxylate (CID 82572057) is methyl 7-methylisoquinoline-1-carboxylate.
What is the SMILES notation for methyl 7-methylisoquinoline-1-carboxylate?
The canonical SMILES for methyl 7-methylisoquinoline-1-carboxylate is COC(=O)c1nccc2ccc(C)cc12.
What is the InChIKey of methyl 7-methylisoquinoline-1-carboxylate?
The InChIKey is XOCAVISOOIRSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-8-3-4-9-5-6-13-11(10(9)7-8)12(14)15-2/h3-7H,1-2H3.
What are the key properties of methyl 7-methylisoquinoline-1-carboxylate?
methyl 7-methylisoquinoline-1-carboxylate has a molecular weight of 201.22 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methylisoquinoline-1-carboxylate is sourced from PubChem (CID 82572057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).