ethane;methyl isoquinoline-3-carboxylate

C13H15NO2 — CID 123724655

IUPACethane;methyl isoquinoline-3-carboxylate
SMILESCC.COC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C11H9NO2.C2H6/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10;1-2/h2-7H,1H3;1-2H3
InChIKeyJRGXBGBFDUPUOI-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.05
Rot. Bonds1

About ethane;methyl isoquinoline-3-carboxylate

ethane;methyl isoquinoline-3-carboxylate (PubChem CID 123724655) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethane;methyl isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl isoquinoline-3-carboxylate
PubChem CID123724655
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethane;methyl isoquinoline-3-carboxylate
SMILESCC.COC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C11H9NO2.C2H6/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10;1-2/h2-7H,1H3;1-2H3
InChIKeyJRGXBGBFDUPUOI-UHFFFAOYSA-N
XLogP3.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl isoquinoline-3,6-dicarboxylate
CID 155973058
methyl 6-methylisoquinoline-3-carboxylate
CID 22243644
methyl 7-hydroxyisoquinoline-3-carboxylate
CID 53419788
methyl 5-hydroxyisoquinoline-3-carboxylate
CID 131582448
methyl 8-methoxyisoquinoline-3-carboxylate
CID 66940406
propyl isoquinoline-3-carboxylate
CID 162715167
1,2,2-trifluoroethyl isoquinoline-3-carboxylate
CID 68871944
isoquinoline-3-carboxylic acid;rhenium
CID 59015469
N-(3-methoxyphenyl)isoquinoline-3-carboxamide
CID 110859992
N-(2,5-dimethoxyphenyl)isoquinoline-3-carboxamide
CID 110860541
methyl pyrazino[1,2-a]indole-3-carboxylate
CID 145445802
N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 110848375

Frequently Asked Questions

What is the IUPAC name of ethane;methyl isoquinoline-3-carboxylate?
The IUPAC name of ethane;methyl isoquinoline-3-carboxylate (CID 123724655) is ethane;methyl isoquinoline-3-carboxylate.
What is the SMILES notation for ethane;methyl isoquinoline-3-carboxylate?
The canonical SMILES for ethane;methyl isoquinoline-3-carboxylate is CC.COC(=O)c1cc2ccccc2cn1.
What is the InChIKey of ethane;methyl isoquinoline-3-carboxylate?
The InChIKey is JRGXBGBFDUPUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2.C2H6/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10;1-2/h2-7H,1H3;1-2H3.
What are the key properties of ethane;methyl isoquinoline-3-carboxylate?
ethane;methyl isoquinoline-3-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl isoquinoline-3-carboxylate is sourced from PubChem (CID 123724655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).