2,4,4a,5-tetrahydro-1H-isoquinolin-3-one

C9H11NO — CID 66922432

IUPAC2,4,4a,5-tetrahydro-1H-isoquinolin-3-one
SMILESO=C1CC2CC=CC=C2CN1
InChIInChI=1S/C9H11NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-2,4,7H,3,5-6H2,(H,10,11)
InChIKeyPFOYWBQSQIQMIS-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.01
Rot. Bonds

About 2,4,4a,5-tetrahydro-1H-isoquinolin-3-one

2,4,4a,5-tetrahydro-1H-isoquinolin-3-one (PubChem CID 66922432) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 2,4,4a,5-tetrahydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name2,4,4a,5-tetrahydro-1H-isoquinolin-3-one
PubChem CID66922432
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name2,4,4a,5-tetrahydro-1H-isoquinolin-3-one
SMILESO=C1CC2CC=CC=C2CN1
InChIInChI=1S/C9H11NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-2,4,7H,3,5-6H2,(H,10,11)
InChIKeyPFOYWBQSQIQMIS-UHFFFAOYSA-N
XLogP1.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one
CID 19976059
3,4,4a,8a-tetrahydro-1H-quinolin-2-one
CID 20223084
2,4,4a,8a-tetrahydro-1H-isoquinolin-3-one
CID 53756417
Tetrahydroisoquinolinone
CID 66591041
Hexahydroisoquinolin-3(2h)-one
CID 90806750
2-{1-[(2E)-Hex-2-EN-1-YL]piperidin-4-YL}-N-methylacetamide
CID 56701855
6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one
CID 59216469
7-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one
CID 66911309
8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one
CID 67152386
(4S)-4-(4-fluorocyclohexa-1,3-dien-1-yl)piperidin-2-one
CID 89358835
6-fluoro-3,4,6,7-tetrahydro-2H-isoquinolin-1-one
CID 117681939
6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
CID 123314634

Frequently Asked Questions

What is the IUPAC name of 2,4,4a,5-tetrahydro-1H-isoquinolin-3-one?
The IUPAC name of 2,4,4a,5-tetrahydro-1H-isoquinolin-3-one (CID 66922432) is 2,4,4a,5-tetrahydro-1H-isoquinolin-3-one.
What is the SMILES notation for 2,4,4a,5-tetrahydro-1H-isoquinolin-3-one?
The canonical SMILES for 2,4,4a,5-tetrahydro-1H-isoquinolin-3-one is O=C1CC2CC=CC=C2CN1.
What is the InChIKey of 2,4,4a,5-tetrahydro-1H-isoquinolin-3-one?
The InChIKey is PFOYWBQSQIQMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-2,4,7H,3,5-6H2,(H,10,11).
What are the key properties of 2,4,4a,5-tetrahydro-1H-isoquinolin-3-one?
2,4,4a,5-tetrahydro-1H-isoquinolin-3-one has a molecular weight of 149.19 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4a,5-tetrahydro-1H-isoquinolin-3-one is sourced from PubChem (CID 66922432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).