1aH-oxireno[2,3-h]isoquinolin-7-one

C9H5NO2 — CID 175504478

IUPAC1aH-oxireno[2,3-h]isoquinolin-7-one
SMILESO=C1N=CC=C2C=CC3OC3=C12
InChIInChI=1S/C9H5NO2/c11-9-7-5(3-4-10-9)1-2-6-8(7)12-6/h1-4,6H
InChIKeyHJOVSYCMSHBUOZ-UHFFFAOYSA-N
MW159.14 g/mol
LogP0.75
Rot. Bonds

About 1aH-oxireno[2,3-h]isoquinolin-7-one

1aH-oxireno[2,3-h]isoquinolin-7-one (PubChem CID 175504478) has the molecular formula C9H5NO2 and a molecular weight of 159.14 g/mol. Its IUPAC name is 1aH-oxireno[2,3-h]isoquinolin-7-one.

Molecular Properties

Compound Name1aH-oxireno[2,3-h]isoquinolin-7-one
PubChem CID175504478
Molecular FormulaC9H5NO2
Molecular Weight159.14 g/mol
Exact Mass159.03
IUPAC Name1aH-oxireno[2,3-h]isoquinolin-7-one
SMILESO=C1N=CC=C2C=CC3OC3=C12
InChIInChI=1S/C9H5NO2/c11-9-7-5(3-4-10-9)1-2-6-8(7)12-6/h1-4,6H
InChIKeyHJOVSYCMSHBUOZ-UHFFFAOYSA-N
XLogP0.75
TPSA41.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1aH-oxireno[2,3-h]isoquinolin-7-one?
The IUPAC name of 1aH-oxireno[2,3-h]isoquinolin-7-one (CID 175504478) is 1aH-oxireno[2,3-h]isoquinolin-7-one.
What is the SMILES notation for 1aH-oxireno[2,3-h]isoquinolin-7-one?
The canonical SMILES for 1aH-oxireno[2,3-h]isoquinolin-7-one is O=C1N=CC=C2C=CC3OC3=C12.
What is the InChIKey of 1aH-oxireno[2,3-h]isoquinolin-7-one?
The InChIKey is HJOVSYCMSHBUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2/c11-9-7-5(3-4-10-9)1-2-6-8(7)12-6/h1-4,6H.
What are the key properties of 1aH-oxireno[2,3-h]isoquinolin-7-one?
1aH-oxireno[2,3-h]isoquinolin-7-one has a molecular weight of 159.14 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1aH-oxireno[2,3-h]isoquinolin-7-one is sourced from PubChem (CID 175504478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).