methyl 3,4-dihydroisoquinoline-3-carboxylate

C11H11NO2 — CID 135011001

IUPACmethyl 3,4-dihydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2C=N1
InChIInChI=1S/C11H11NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,7,10H,6H2,1H3
InChIKeyAJMBWFSKBXIIDZ-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.20
Rot. Bonds1

About methyl 3,4-dihydroisoquinoline-3-carboxylate

methyl 3,4-dihydroisoquinoline-3-carboxylate (PubChem CID 135011001) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is methyl 3,4-dihydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dihydroisoquinoline-3-carboxylate
PubChem CID135011001
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Namemethyl 3,4-dihydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2C=N1
InChIInChI=1S/C11H11NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,7,10H,6H2,1H3
InChIKeyAJMBWFSKBXIIDZ-UHFFFAOYSA-N
XLogP1.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroisoquinoline-3-carboxylate?
The IUPAC name of methyl 3,4-dihydroisoquinoline-3-carboxylate (CID 135011001) is methyl 3,4-dihydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 3,4-dihydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl 3,4-dihydroisoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2C=N1.
What is the InChIKey of methyl 3,4-dihydroisoquinoline-3-carboxylate?
The InChIKey is AJMBWFSKBXIIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,7,10H,6H2,1H3.
What are the key properties of methyl 3,4-dihydroisoquinoline-3-carboxylate?
methyl 3,4-dihydroisoquinoline-3-carboxylate has a molecular weight of 189.21 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroisoquinoline-3-carboxylate is sourced from PubChem (CID 135011001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).