methyl isoquinoline-4-carboxylate

C11H9NO2 — CID 11830161

IUPACmethyl isoquinoline-4-carboxylate
SMILESCOC(=O)c1cncc2ccccc12
InChIInChI=1S/C11H9NO2/c1-14-11(13)10-7-12-6-8-4-2-3-5-9(8)10/h2-7H,1H3
InChIKeyGOMAQBGRXCIEBF-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.02
Rot. Bonds1

About methyl isoquinoline-4-carboxylate

methyl isoquinoline-4-carboxylate (PubChem CID 11830161) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is methyl isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl isoquinoline-4-carboxylate
PubChem CID11830161
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Namemethyl isoquinoline-4-carboxylate
SMILESCOC(=O)c1cncc2ccccc12
InChIInChI=1S/C11H9NO2/c1-14-11(13)10-7-12-6-8-4-2-3-5-9(8)10/h2-7H,1H3
InChIKeyGOMAQBGRXCIEBF-UHFFFAOYSA-N
XLogP2.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl isoquinoline-4-carboxylate?
The IUPAC name of methyl isoquinoline-4-carboxylate (CID 11830161) is methyl isoquinoline-4-carboxylate.
What is the SMILES notation for methyl isoquinoline-4-carboxylate?
The canonical SMILES for methyl isoquinoline-4-carboxylate is COC(=O)c1cncc2ccccc12.
What is the InChIKey of methyl isoquinoline-4-carboxylate?
The InChIKey is GOMAQBGRXCIEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-14-11(13)10-7-12-6-8-4-2-3-5-9(8)10/h2-7H,1H3.
What are the key properties of methyl isoquinoline-4-carboxylate?
methyl isoquinoline-4-carboxylate has a molecular weight of 187.20 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl isoquinoline-4-carboxylate is sourced from PubChem (CID 11830161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).