ethyl 1,2-dihydroisoquinoline-3-carboxylate

C12H13NO2 — CID 13268289

IUPACethyl 1,2-dihydroisoquinoline-3-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2CN1
InChIInChI=1S/C12H13NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-7,13H,2,8H2,1H3
InChIKeyXXVUIHBGWMJZAG-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.69
Rot. Bonds2

About ethyl 1,2-dihydroisoquinoline-3-carboxylate

ethyl 1,2-dihydroisoquinoline-3-carboxylate (PubChem CID 13268289) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is ethyl 1,2-dihydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2-dihydroisoquinoline-3-carboxylate
PubChem CID13268289
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Nameethyl 1,2-dihydroisoquinoline-3-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2CN1
InChIInChI=1S/C12H13NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-7,13H,2,8H2,1H3
InChIKeyXXVUIHBGWMJZAG-UHFFFAOYSA-N
XLogP1.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2-dihydroisoquinoline-3-carboxylate?
The IUPAC name of ethyl 1,2-dihydroisoquinoline-3-carboxylate (CID 13268289) is ethyl 1,2-dihydroisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1,2-dihydroisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1,2-dihydroisoquinoline-3-carboxylate is CCOC(=O)C1=Cc2ccccc2CN1.
What is the InChIKey of ethyl 1,2-dihydroisoquinoline-3-carboxylate?
The InChIKey is XXVUIHBGWMJZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-7,13H,2,8H2,1H3.
What are the key properties of ethyl 1,2-dihydroisoquinoline-3-carboxylate?
ethyl 1,2-dihydroisoquinoline-3-carboxylate has a molecular weight of 203.24 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2-dihydroisoquinoline-3-carboxylate is sourced from PubChem (CID 13268289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).