8aH-isoquinolin-3-one

C9H7NO — CID 77416988

IUPAC8aH-isoquinolin-3-one
SMILESO=C1C=C2C=CC=CC2C=N1
InChIInChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6,8H
InChIKeyYMYBWDCAVGJBAC-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.27
Rot. Bonds

About 8aH-isoquinolin-3-one

8aH-isoquinolin-3-one (PubChem CID 77416988) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 8aH-isoquinolin-3-one.

Molecular Properties

Compound Name8aH-isoquinolin-3-one
PubChem CID77416988
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name8aH-isoquinolin-3-one
SMILESO=C1C=C2C=CC=CC2C=N1
InChIInChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6,8H
InChIKeyYMYBWDCAVGJBAC-UHFFFAOYSA-N
XLogP1.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Benzazepin-2-one
CID 19092219
10aH-2-benzazocin-3-one
CID 123396627
Isoquinoline-3,7-dione
CID 129872515
6-fluoro-8aH-isoquinolin-3-one
CID 73795662
8aH-isoquinolin-1-one
CID 45051642
Isoquinolin-1(7H)-one
CID 45079456
6aH-3-benzazocin-4-one
CID 54522036
(1Z,5Z)-6aH-3-benzazocin-4-one
CID 70543314
7H-isoquinolin-3-one
CID 156505306
Cyclohepta[c]pyridin-3-one
CID 162167537
2H-1,7-naphthyridin-6-one
CID 168926721
6-Azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),6,8-pentaen-5-one
CID 175957437

Frequently Asked Questions

What is the IUPAC name of 8aH-isoquinolin-3-one?
The IUPAC name of 8aH-isoquinolin-3-one (CID 77416988) is 8aH-isoquinolin-3-one.
What is the SMILES notation for 8aH-isoquinolin-3-one?
The canonical SMILES for 8aH-isoquinolin-3-one is O=C1C=C2C=CC=CC2C=N1.
What is the InChIKey of 8aH-isoquinolin-3-one?
The InChIKey is YMYBWDCAVGJBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6,8H.
What are the key properties of 8aH-isoquinolin-3-one?
8aH-isoquinolin-3-one has a molecular weight of 145.16 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8aH-isoquinolin-3-one is sourced from PubChem (CID 77416988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).