8,8a-dihydro-3H-isoquinolin-5-one

C9H9NO — CID 57270055

IUPAC8,8a-dihydro-3H-isoquinolin-5-one
SMILESO=C1C=CCC2C=NCC=C12
InChIInChI=1S/C9H9NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1,3-4,6-7H,2,5H2
InChIKeyLBXPGSCIOGSPKI-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.14
Rot. Bonds

About 8,8a-dihydro-3H-isoquinolin-5-one

8,8a-dihydro-3H-isoquinolin-5-one (PubChem CID 57270055) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 8,8a-dihydro-3H-isoquinolin-5-one.

Molecular Properties

Compound Name8,8a-dihydro-3H-isoquinolin-5-one
PubChem CID57270055
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name8,8a-dihydro-3H-isoquinolin-5-one
SMILESO=C1C=CCC2C=NCC=C12
InChIInChI=1S/C9H9NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1,3-4,6-7H,2,5H2
InChIKeyLBXPGSCIOGSPKI-UHFFFAOYSA-N
XLogP1.14
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4a-dihydro-1H-isoquinolin-5-one
CID 23028028
4a,6-dihydro-4H-isoquinolin-5-one
CID 56627727
5,8a-dihydro-3H-quinolin-6-one
CID 56634664
4a,5-dihydro-4H-cinnolin-8-one
CID 57294843
6-Imino-3,7,8,8a-tetrahydroisoquinolin-5-one
CID 57313870
3-methyl-6,8a-dihydro-3H-quinolin-4-one
CID 91067894
4a,5-dihydro-2H-quinolin-8-one
CID 91275193
4a,5-Dihydroisoquinoline-4,6-dione
CID 118879358
4-Methyl-3,4-dihydroquinoline-5,8-dione
CID 142044441
5-Methylidene-4a,8a-dihydroquinolin-8-one
CID 130031886

Frequently Asked Questions

What is the IUPAC name of 8,8a-dihydro-3H-isoquinolin-5-one?
The IUPAC name of 8,8a-dihydro-3H-isoquinolin-5-one (CID 57270055) is 8,8a-dihydro-3H-isoquinolin-5-one.
What is the SMILES notation for 8,8a-dihydro-3H-isoquinolin-5-one?
The canonical SMILES for 8,8a-dihydro-3H-isoquinolin-5-one is O=C1C=CCC2C=NCC=C12.
What is the InChIKey of 8,8a-dihydro-3H-isoquinolin-5-one?
The InChIKey is LBXPGSCIOGSPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1,3-4,6-7H,2,5H2.
What are the key properties of 8,8a-dihydro-3H-isoquinolin-5-one?
8,8a-dihydro-3H-isoquinolin-5-one has a molecular weight of 147.18 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8a-dihydro-3H-isoquinolin-5-one is sourced from PubChem (CID 57270055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).