4a,5-dihydroisoquinoline

C9H9N — CID 89362915

IUPAC4a,5-dihydroisoquinoline
SMILESC1=CCC2C=CN=CC2=C1
InChIInChI=1S/C9H9N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2,4-8H,3H2
InChIKeyBNVKBRVMOKKCOC-UHFFFAOYSA-N
MW131.18 g/mol
LogP2.09
Rot. Bonds

About 4a,5-dihydroisoquinoline

4a,5-dihydroisoquinoline (PubChem CID 89362915) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is 4a,5-dihydroisoquinoline.

Molecular Properties

Compound Name4a,5-dihydroisoquinoline
PubChem CID89362915
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Name4a,5-dihydroisoquinoline
SMILESC1=CCC2C=CN=CC2=C1
InChIInChI=1S/C9H9N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2,4-8H,3H2
InChIKeyBNVKBRVMOKKCOC-UHFFFAOYSA-N
XLogP2.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4a,5-dihydroisoquinoline?
The IUPAC name of 4a,5-dihydroisoquinoline (CID 89362915) is 4a,5-dihydroisoquinoline.
What is the SMILES notation for 4a,5-dihydroisoquinoline?
The canonical SMILES for 4a,5-dihydroisoquinoline is C1=CCC2C=CN=CC2=C1.
What is the InChIKey of 4a,5-dihydroisoquinoline?
The InChIKey is BNVKBRVMOKKCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2,4-8H,3H2.
What are the key properties of 4a,5-dihydroisoquinoline?
4a,5-dihydroisoquinoline has a molecular weight of 131.18 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5-dihydroisoquinoline is sourced from PubChem (CID 89362915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).