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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Related Compounds

5(2H)-Oxazolone, 4-phenyl-2-(trifluoromethyl)-
CID 2740931
Ethyl (3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)(hydroxyimino)acetate
CID 135401464
ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
2-Diazonio-1-ethoxy-2-phenylethen-1-olate
CID 53401272
Methyl 2-(methoxyimino)-2-(2-methylphenyl)acetate
CID 54500888
Methyl-(E)-2-(2-tolyl)-2-methoxyiminoacetate
CID 14329206
ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate
CID 102279983
Ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate
CID 134986888
5,5-Dimethyl-3-phenyl-5,6-dihydro-2H-1,4-oxazin-2-on
CID 121015119
Methyl (2E)-(methoxyimino)(2-methylphenyl)acetate
CID 10998216
Methyl 2-diazo-2-o-tolylacetate
CID 75094302
Ethyl iminophenylacetate hydrochloride
CID 86737148

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).