ethyl 3,4-dihydroisoquinoline-1-carboxylate

C12H13NO2 — CID 15370335

IUPACethyl 3,4-dihydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NCCc2ccccc21
InChIInChI=1S/C12H13NO2/c1-2-15-12(14)11-10-6-4-3-5-9(10)7-8-13-11/h3-6H,2,7-8H2,1H3
InChIKeyKVTHQVYMJPKBRV-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.59
Rot. Bonds2

About ethyl 3,4-dihydroisoquinoline-1-carboxylate

ethyl 3,4-dihydroisoquinoline-1-carboxylate (PubChem CID 15370335) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is ethyl 3,4-dihydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dihydroisoquinoline-1-carboxylate
PubChem CID15370335
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Nameethyl 3,4-dihydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NCCc2ccccc21
InChIInChI=1S/C12H13NO2/c1-2-15-12(14)11-10-6-4-3-5-9(10)7-8-13-11/h3-6H,2,7-8H2,1H3
InChIKeyKVTHQVYMJPKBRV-UHFFFAOYSA-N
XLogP1.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroisoquinoline-1-carboxylate?
The IUPAC name of ethyl 3,4-dihydroisoquinoline-1-carboxylate (CID 15370335) is ethyl 3,4-dihydroisoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 3,4-dihydroisoquinoline-1-carboxylate?
The canonical SMILES for ethyl 3,4-dihydroisoquinoline-1-carboxylate is CCOC(=O)C1=NCCc2ccccc21.
What is the InChIKey of ethyl 3,4-dihydroisoquinoline-1-carboxylate?
The InChIKey is KVTHQVYMJPKBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-15-12(14)11-10-6-4-3-5-9(10)7-8-13-11/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 3,4-dihydroisoquinoline-1-carboxylate?
ethyl 3,4-dihydroisoquinoline-1-carboxylate has a molecular weight of 203.24 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroisoquinoline-1-carboxylate is sourced from PubChem (CID 15370335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).