3-imino-4H-isoquinolin-1-one

C9H8N2O — CID 152765560

IUPAC3-imino-4H-isoquinolin-1-one
SMILES[H]/N=C1\Cc2ccccc2C(=O)N1
InChIInChI=1S/C9H8N2O/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h1-4H,5H2,(H2,10,11,12)
InChIKeyGIFQIEXNOOUSKH-UHFFFAOYSA-N
MW160.18 g/mol
LogP0.95
Rot. Bonds

About 3-imino-4H-isoquinolin-1-one

3-imino-4H-isoquinolin-1-one (PubChem CID 152765560) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-imino-4H-isoquinolin-1-one.

Molecular Properties

Compound Name3-imino-4H-isoquinolin-1-one
PubChem CID152765560
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3-imino-4H-isoquinolin-1-one
SMILES[H]/N=C1\Cc2ccccc2C(=O)N1
InChIInChI=1S/C9H8N2O/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h1-4H,5H2,(H2,10,11,12)
InChIKeyGIFQIEXNOOUSKH-UHFFFAOYSA-N
XLogP0.95
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-imino-4H-isoquinolin-1-one?
The IUPAC name of 3-imino-4H-isoquinolin-1-one (CID 152765560) is 3-imino-4H-isoquinolin-1-one.
What is the SMILES notation for 3-imino-4H-isoquinolin-1-one?
The canonical SMILES for 3-imino-4H-isoquinolin-1-one is [H]/N=C1\Cc2ccccc2C(=O)N1.
What is the InChIKey of 3-imino-4H-isoquinolin-1-one?
The InChIKey is GIFQIEXNOOUSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h1-4H,5H2,(H2,10,11,12).
What are the key properties of 3-imino-4H-isoquinolin-1-one?
3-imino-4H-isoquinolin-1-one has a molecular weight of 160.18 g/mol, XLogP of 0.95, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4H-isoquinolin-1-one is sourced from PubChem (CID 152765560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).