2H-isoquinolin-3-one

C9H7NO — CID 2736554

IUPAC2H-isoquinolin-3-one
SMILESO=c1cc2ccccc2c[nH]1
InChIInChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)
InChIKeyGYPOFOQUZZUVQL-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.53
Rot. Bonds

About 2H-isoquinolin-3-one

2H-isoquinolin-3-one (PubChem CID 2736554) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 2H-isoquinolin-3-one.

Molecular Properties

Compound Name2H-isoquinolin-3-one
PubChem CID2736554
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name2H-isoquinolin-3-one
SMILESO=c1cc2ccccc2c[nH]1
InChIInChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)
InChIKeyGYPOFOQUZZUVQL-UHFFFAOYSA-N
XLogP1.53
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2H-isoquinolin-3-one?
The IUPAC name of 2H-isoquinolin-3-one (CID 2736554) is 2H-isoquinolin-3-one.
What is the SMILES notation for 2H-isoquinolin-3-one?
The canonical SMILES for 2H-isoquinolin-3-one is O=c1cc2ccccc2c[nH]1.
What is the InChIKey of 2H-isoquinolin-3-one?
The InChIKey is GYPOFOQUZZUVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11).
What are the key properties of 2H-isoquinolin-3-one?
2H-isoquinolin-3-one has a molecular weight of 145.16 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-isoquinolin-3-one is sourced from PubChem (CID 2736554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).