methyl 8-methoxyisoquinoline-3-carboxylate

C12H11NO3 — CID 66940406

IUPACmethyl 8-methoxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cccc(OC)c2cn1
InChIInChI=1S/C12H11NO3/c1-15-11-5-3-4-8-6-10(12(14)16-2)13-7-9(8)11/h3-7H,1-2H3
InChIKeyLWODYMHLTBKPAH-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.03
Rot. Bonds2

About methyl 8-methoxyisoquinoline-3-carboxylate

methyl 8-methoxyisoquinoline-3-carboxylate (PubChem CID 66940406) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 8-methoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-methoxyisoquinoline-3-carboxylate
PubChem CID66940406
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 8-methoxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cccc(OC)c2cn1
InChIInChI=1S/C12H11NO3/c1-15-11-5-3-4-8-6-10(12(14)16-2)13-7-9(8)11/h3-7H,1-2H3
InChIKeyLWODYMHLTBKPAH-UHFFFAOYSA-N
XLogP2.03
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 8-methoxyisoquinoline-3-carboxylate?
The IUPAC name of methyl 8-methoxyisoquinoline-3-carboxylate (CID 66940406) is methyl 8-methoxyisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 8-methoxyisoquinoline-3-carboxylate?
The canonical SMILES for methyl 8-methoxyisoquinoline-3-carboxylate is COC(=O)c1cc2cccc(OC)c2cn1.
What is the InChIKey of methyl 8-methoxyisoquinoline-3-carboxylate?
The InChIKey is LWODYMHLTBKPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-15-11-5-3-4-8-6-10(12(14)16-2)13-7-9(8)11/h3-7H,1-2H3.
What are the key properties of methyl 8-methoxyisoquinoline-3-carboxylate?
methyl 8-methoxyisoquinoline-3-carboxylate has a molecular weight of 217.22 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 66940406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).