6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one

C9H10N2O — CID 57313870

IUPAC6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one
SMILES[H]/N=C1\CCC2C=NCC=C2C1=O
InChIInChI=1S/C9H10N2O/c10-8-2-1-6-5-11-4-3-7(6)9(8)12/h3,5-6,10H,1-2,4H2/b10-8+
InChIKeyVRAFAJGDLYLDBC-CSKARUKUSA-N
MW162.19 g/mol
LogP1.00
Rot. Bonds

About 6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one

6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one (PubChem CID 57313870) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one.

Molecular Properties

Compound Name6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one
PubChem CID57313870
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one
SMILES[H]/N=C1\CCC2C=NCC=C2C1=O
InChIInChI=1S/C9H10N2O/c10-8-2-1-6-5-11-4-3-7(6)9(8)12/h3,5-6,10H,1-2,4H2/b10-8+
InChIKeyVRAFAJGDLYLDBC-CSKARUKUSA-N
XLogP1.00
TPSA53.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8,8a-dihydro-3H-isoquinolin-5-one
CID 57270055
4a,5-dihydro-2H-quinolin-8-one
CID 91275193

Frequently Asked Questions

What is the IUPAC name of 6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one?
The IUPAC name of 6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one (CID 57313870) is 6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one.
What is the SMILES notation for 6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one?
The canonical SMILES for 6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one is [H]/N=C1\CCC2C=NCC=C2C1=O.
What is the InChIKey of 6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one?
The InChIKey is VRAFAJGDLYLDBC-CSKARUKUSA-N. The full InChI is InChI=1S/C9H10N2O/c10-8-2-1-6-5-11-4-3-7(6)9(8)12/h3,5-6,10H,1-2,4H2/b10-8+.
What are the key properties of 6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one?
6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one has a molecular weight of 162.19 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-3,7,8,8a-tetrahydroisoquinolin-5-one is sourced from PubChem (CID 57313870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).