3-propyl-8aH-isoquinolin-1-one

C12H13NO — CID 57240393

IUPAC3-propyl-8aH-isoquinolin-1-one
SMILESCCCC1=NC(=O)C2C=CC=CC2=C1
InChIInChI=1S/C12H13NO/c1-2-5-10-8-9-6-3-4-7-11(9)12(14)13-10/h3-4,6-8,11H,2,5H2,1H3
InChIKeyXPALMIAVPXYWGY-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.44
Rot. Bonds2

About 3-propyl-8aH-isoquinolin-1-one

3-propyl-8aH-isoquinolin-1-one (PubChem CID 57240393) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-propyl-8aH-isoquinolin-1-one.

Molecular Properties

Compound Name3-propyl-8aH-isoquinolin-1-one
PubChem CID57240393
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name3-propyl-8aH-isoquinolin-1-one
SMILESCCCC1=NC(=O)C2C=CC=CC2=C1
InChIInChI=1S/C12H13NO/c1-2-5-10-8-9-6-3-4-7-11(9)12(14)13-10/h3-4,6-8,11H,2,5H2,1H3
InChIKeyXPALMIAVPXYWGY-UHFFFAOYSA-N
XLogP2.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-Dihydroquinolinone
CID 56625474
3-fluoro-4-methylquinolin-2(3H)-one
CID 71650944
3-fluoro-4-methyl-4aH-quinolin-2-one
CID 76130808
7-fluoro-4-methyl-4aH-quinolin-2-one
CID 76220766
(3R)-3-fluoro-4-methyl-3H-quinolin-2-one
CID 97032449
(3S)-3-fluoro-4-methyl-3H-quinolin-2-one
CID 97032450
8-fluoro-4-methyl-4aH-quinolin-2-one
CID 118797520
6-fluoro-4-methyl-4aH-quinolin-2-one
CID 178186131
N-(4-methylcyclohexa-2,4-dien-1-ylidene)acetamide
CID 12504459
6aH-phenanthridin-6-one
CID 22100319
ethane;4-methyl-8aH-isoquinolin-1-one
CID 56630927
4-methyl-8aH-isoquinolin-1-one
CID 56630928

Frequently Asked Questions

What is the IUPAC name of 3-propyl-8aH-isoquinolin-1-one?
The IUPAC name of 3-propyl-8aH-isoquinolin-1-one (CID 57240393) is 3-propyl-8aH-isoquinolin-1-one.
What is the SMILES notation for 3-propyl-8aH-isoquinolin-1-one?
The canonical SMILES for 3-propyl-8aH-isoquinolin-1-one is CCCC1=NC(=O)C2C=CC=CC2=C1.
What is the InChIKey of 3-propyl-8aH-isoquinolin-1-one?
The InChIKey is XPALMIAVPXYWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-5-10-8-9-6-3-4-7-11(9)12(14)13-10/h3-4,6-8,11H,2,5H2,1H3.
What are the key properties of 3-propyl-8aH-isoquinolin-1-one?
3-propyl-8aH-isoquinolin-1-one has a molecular weight of 187.24 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-8aH-isoquinolin-1-one is sourced from PubChem (CID 57240393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).