2-(3-oxobutyl)-4H-isoquinoline-1,3-dione

C13H13NO3 — CID 55211630

IUPAC2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
SMILESCC(=O)CCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C13H13NO3/c1-9(15)6-7-14-12(16)8-10-4-2-3-5-11(10)13(14)17/h2-5H,6-8H2,1H3
InChIKeyKSCDJEKVRMEVKZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.19
Rot. Bonds3

About 2-(3-oxobutyl)-4H-isoquinoline-1,3-dione

2-(3-oxobutyl)-4H-isoquinoline-1,3-dione (PubChem CID 55211630) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(3-oxobutyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
PubChem CID55211630
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
SMILESCC(=O)CCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C13H13NO3/c1-9(15)6-7-14-12(16)8-10-4-2-3-5-11(10)13(14)17/h2-5H,6-8H2,1H3
InChIKeyKSCDJEKVRMEVKZ-UHFFFAOYSA-N
XLogP1.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
CID 713096
2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride
CID 21428656
2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione
CID 20551260
2-but-3-enyl-4H-isoquinoline-1,3-dione
CID 58158002
2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione
CID 9162653
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 9379046
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide
CID 9039113
N-(2-chlorophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9032090
2-(4-amino-3,3-dimethylbutyl)-4H-isoquinoline-1,3-dione
CID 65247176
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 9426622
N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide
CID 9326561

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(3-oxobutyl)-4H-isoquinoline-1,3-dione (CID 55211630) is 2-(3-oxobutyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-oxobutyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-oxobutyl)-4H-isoquinoline-1,3-dione is CC(=O)CCN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(3-oxobutyl)-4H-isoquinoline-1,3-dione?
The InChIKey is KSCDJEKVRMEVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(15)6-7-14-12(16)8-10-4-2-3-5-11(10)13(14)17/h2-5H,6-8H2,1H3.
What are the key properties of 2-(3-oxobutyl)-4H-isoquinoline-1,3-dione?
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione has a molecular weight of 231.25 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 55211630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).