benzo[de]isoquinolin-1-one

C12H7NO — CID 22164793

IUPACbenzo[de]isoquinolin-1-one
SMILESO=C1N=Cc2cccc3cccc1c23
InChIInChI=1S/C12H7NO/c14-12-10-6-2-4-8-3-1-5-9(7-13-12)11(8)10/h1-7H
InChIKeyLJYKLCIKULCTDF-UHFFFAOYSA-N
MW181.19 g/mol
LogP2.41
Rot. Bonds

About benzo[de]isoquinolin-1-one

benzo[de]isoquinolin-1-one (PubChem CID 22164793) has the molecular formula C12H7NO and a molecular weight of 181.19 g/mol. Its IUPAC name is benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Namebenzo[de]isoquinolin-1-one
PubChem CID22164793
Molecular FormulaC12H7NO
Molecular Weight181.19 g/mol
Exact Mass181.05
IUPAC Namebenzo[de]isoquinolin-1-one
SMILESO=C1N=Cc2cccc3cccc1c23
InChIInChI=1S/C12H7NO/c14-12-10-6-2-4-8-3-1-5-9(7-13-12)11(8)10/h1-7H
InChIKeyLJYKLCIKULCTDF-UHFFFAOYSA-N
XLogP2.41
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzo[de]isoquinolin-1-one?
The IUPAC name of benzo[de]isoquinolin-1-one (CID 22164793) is benzo[de]isoquinolin-1-one.
What is the SMILES notation for benzo[de]isoquinolin-1-one?
The canonical SMILES for benzo[de]isoquinolin-1-one is O=C1N=Cc2cccc3cccc1c23.
What is the InChIKey of benzo[de]isoquinolin-1-one?
The InChIKey is LJYKLCIKULCTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO/c14-12-10-6-2-4-8-3-1-5-9(7-13-12)11(8)10/h1-7H.
What are the key properties of benzo[de]isoquinolin-1-one?
benzo[de]isoquinolin-1-one has a molecular weight of 181.19 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[de]isoquinolin-1-one is sourced from PubChem (CID 22164793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).