3-butyl-2-methoxyisoquinolin-1-one

C14H17NO2 — CID 15656235

IUPAC3-butyl-2-methoxyisoquinolin-1-one
SMILESCCCCc1cc2ccccc2c(=O)n1OC
InChIInChI=1S/C14H17NO2/c1-3-4-8-12-10-11-7-5-6-9-13(11)14(16)15(12)17-2/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyYXJUWLZBCDWEHJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.40
Rot. Bonds4

About 3-butyl-2-methoxyisoquinolin-1-one

3-butyl-2-methoxyisoquinolin-1-one (PubChem CID 15656235) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-butyl-2-methoxyisoquinolin-1-one.

Molecular Properties

Compound Name3-butyl-2-methoxyisoquinolin-1-one
PubChem CID15656235
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name3-butyl-2-methoxyisoquinolin-1-one
SMILESCCCCc1cc2ccccc2c(=O)n1OC
InChIInChI=1S/C14H17NO2/c1-3-4-8-12-10-11-7-5-6-9-13(11)14(16)15(12)17-2/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyYXJUWLZBCDWEHJ-UHFFFAOYSA-N
XLogP2.40
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxyisoquinoline-1,3(2H,4H)-dione
CID 514100
1,2,3,4,5,6-Hexahydrophenanthridin-6-one
CID 360876
3-Methyl-1,2-dihydroisoquinolin-1-one
CID 3244477
2-Hydroxy-3-methylisocarbostyril
CID 600218
1(2H)-Isoquinolinone, 3-phenyl-
CID 2752870
3-Cyclohexyl-2-hydroxyisoquinolin-1-one
CID 139553792
N-methoxy-N,2-dimethylbenzamide
CID 11344340
3-(Cyclohexylmethyl)-2-hydroxyisoquinolin-1-one
CID 168273328
N-(1,2-dihydro-1,2-dioxonaphthalen-4-yl)acetamide
CID 14856697
3-p-Tolylisoquinolin-1(2H)-oneE
CID 14490900
2-hydroxy-4-pentyl-4H-isoquinoline-1,3-dione
CID 51041922
1,3(2H,4H)-Isoquinolinedione, 2-methoxy-
CID 514102

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-methoxyisoquinolin-1-one?
The IUPAC name of 3-butyl-2-methoxyisoquinolin-1-one (CID 15656235) is 3-butyl-2-methoxyisoquinolin-1-one.
What is the SMILES notation for 3-butyl-2-methoxyisoquinolin-1-one?
The canonical SMILES for 3-butyl-2-methoxyisoquinolin-1-one is CCCCc1cc2ccccc2c(=O)n1OC.
What is the InChIKey of 3-butyl-2-methoxyisoquinolin-1-one?
The InChIKey is YXJUWLZBCDWEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-4-8-12-10-11-7-5-6-9-13(11)14(16)15(12)17-2/h5-7,9-10H,3-4,8H2,1-2H3.
What are the key properties of 3-butyl-2-methoxyisoquinolin-1-one?
3-butyl-2-methoxyisoquinolin-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-methoxyisoquinolin-1-one is sourced from PubChem (CID 15656235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).