3-ethenyl-6-methyl-4a,5-dihydroisoquinoline

C12H13N — CID 123867208

IUPAC3-ethenyl-6-methyl-4a,5-dihydroisoquinoline
SMILESC=CC1=CC2CC(C)=CC=C2C=N1
InChIInChI=1S/C12H13N/c1-3-12-7-11-6-9(2)4-5-10(11)8-13-12/h3-5,7-8,11H,1,6H2,2H3
InChIKeyBFMIFAGPBSLKML-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.03
Rot. Bonds1

About 3-ethenyl-6-methyl-4a,5-dihydroisoquinoline

3-ethenyl-6-methyl-4a,5-dihydroisoquinoline (PubChem CID 123867208) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-ethenyl-6-methyl-4a,5-dihydroisoquinoline.

Molecular Properties

Compound Name3-ethenyl-6-methyl-4a,5-dihydroisoquinoline
PubChem CID123867208
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name3-ethenyl-6-methyl-4a,5-dihydroisoquinoline
SMILESC=CC1=CC2CC(C)=CC=C2C=N1
InChIInChI=1S/C12H13N/c1-3-12-7-11-6-9(2)4-5-10(11)8-13-12/h3-5,7-8,11H,1,6H2,2H3
InChIKeyBFMIFAGPBSLKML-UHFFFAOYSA-N
XLogP3.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-6-methyl-4a,5-dihydroisoquinoline?
The IUPAC name of 3-ethenyl-6-methyl-4a,5-dihydroisoquinoline (CID 123867208) is 3-ethenyl-6-methyl-4a,5-dihydroisoquinoline.
What is the SMILES notation for 3-ethenyl-6-methyl-4a,5-dihydroisoquinoline?
The canonical SMILES for 3-ethenyl-6-methyl-4a,5-dihydroisoquinoline is C=CC1=CC2CC(C)=CC=C2C=N1.
What is the InChIKey of 3-ethenyl-6-methyl-4a,5-dihydroisoquinoline?
The InChIKey is BFMIFAGPBSLKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-3-12-7-11-6-9(2)4-5-10(11)8-13-12/h3-5,7-8,11H,1,6H2,2H3.
What are the key properties of 3-ethenyl-6-methyl-4a,5-dihydroisoquinoline?
3-ethenyl-6-methyl-4a,5-dihydroisoquinoline has a molecular weight of 171.24 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-6-methyl-4a,5-dihydroisoquinoline is sourced from PubChem (CID 123867208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).