3,4,8,8a-tetrahydroisoquinoline

C9H11N — CID 91039570

IUPAC3,4,8,8a-tetrahydroisoquinoline
SMILESC1=CCC2C=NCCC2=C1
InChIInChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-3,7,9H,4-6H2
InChIKeyKCXPYSRMQNYARK-UHFFFAOYSA-N
MW133.19 g/mol
LogP1.96
Rot. Bonds

About 3,4,8,8a-tetrahydroisoquinoline

3,4,8,8a-tetrahydroisoquinoline (PubChem CID 91039570) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 3,4,8,8a-tetrahydroisoquinoline.

Molecular Properties

Compound Name3,4,8,8a-tetrahydroisoquinoline
PubChem CID91039570
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name3,4,8,8a-tetrahydroisoquinoline
SMILESC1=CCC2C=NCCC2=C1
InChIInChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-3,7,9H,4-6H2
InChIKeyKCXPYSRMQNYARK-UHFFFAOYSA-N
XLogP1.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,8,8a-tetrahydroisoquinoline?
The IUPAC name of 3,4,8,8a-tetrahydroisoquinoline (CID 91039570) is 3,4,8,8a-tetrahydroisoquinoline.
What is the SMILES notation for 3,4,8,8a-tetrahydroisoquinoline?
The canonical SMILES for 3,4,8,8a-tetrahydroisoquinoline is C1=CCC2C=NCCC2=C1.
What is the InChIKey of 3,4,8,8a-tetrahydroisoquinoline?
The InChIKey is KCXPYSRMQNYARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-3,7,9H,4-6H2.
What are the key properties of 3,4,8,8a-tetrahydroisoquinoline?
3,4,8,8a-tetrahydroisoquinoline has a molecular weight of 133.19 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8,8a-tetrahydroisoquinoline is sourced from PubChem (CID 91039570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).