8aH-isoquinolin-1-imine

C9H8N2 — CID 76844481

IUPAC8aH-isoquinolin-1-imine
SMILES[H]/N=C1\N=CC=C2C=CC=CC21
InChIInChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,8,10H/b10-9-
InChIKeyCRYFKUAIJDTELC-KTKRTIGZSA-N
MW144.18 g/mol
LogP1.72
Rot. Bonds

About 8aH-isoquinolin-1-imine

8aH-isoquinolin-1-imine (PubChem CID 76844481) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is 8aH-isoquinolin-1-imine.

Molecular Properties

Compound Name8aH-isoquinolin-1-imine
PubChem CID76844481
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name8aH-isoquinolin-1-imine
SMILES[H]/N=C1\N=CC=C2C=CC=CC21
InChIInChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,8,10H/b10-9-
InChIKeyCRYFKUAIJDTELC-KTKRTIGZSA-N
XLogP1.72
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8aH-isoquinolin-1-imine?
The IUPAC name of 8aH-isoquinolin-1-imine (CID 76844481) is 8aH-isoquinolin-1-imine.
What is the SMILES notation for 8aH-isoquinolin-1-imine?
The canonical SMILES for 8aH-isoquinolin-1-imine is [H]/N=C1\N=CC=C2C=CC=CC21.
What is the InChIKey of 8aH-isoquinolin-1-imine?
The InChIKey is CRYFKUAIJDTELC-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,8,10H/b10-9-.
What are the key properties of 8aH-isoquinolin-1-imine?
8aH-isoquinolin-1-imine has a molecular weight of 144.18 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8aH-isoquinolin-1-imine is sourced from PubChem (CID 76844481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).