3-acetyl-1-butylquinoline-2,4-dione

C15H17NO3 — CID 172882981

IUPAC3-acetyl-1-butylquinoline-2,4-dione
SMILESCCCCN1C(=O)C(C(C)=O)C(=O)c2ccccc21
InChIInChI=1S/C15H17NO3/c1-3-4-9-16-12-8-6-5-7-11(12)14(18)13(10(2)17)15(16)19/h5-8,13H,3-4,9H2,1-2H3
InChIKeyYPRFYCYEMNZYNM-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.22
Rot. Bonds4

About 3-acetyl-1-butylquinoline-2,4-dione

3-acetyl-1-butylquinoline-2,4-dione (PubChem CID 172882981) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-acetyl-1-butylquinoline-2,4-dione.

Molecular Properties

Compound Name3-acetyl-1-butylquinoline-2,4-dione
PubChem CID172882981
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-acetyl-1-butylquinoline-2,4-dione
SMILESCCCCN1C(=O)C(C(C)=O)C(=O)c2ccccc21
InChIInChI=1S/C15H17NO3/c1-3-4-9-16-12-8-6-5-7-11(12)14(18)13(10(2)17)15(16)19/h5-8,13H,3-4,9H2,1-2H3
InChIKeyYPRFYCYEMNZYNM-UHFFFAOYSA-N
XLogP2.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate
CID 10380244
3-acetyl-1-benzylquinoline-2,4-dione
CID 172882979
(3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate
CID 7020698
1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione
CID 10354602
(3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione
CID 7832380
(3aS,11bS)-2-butyl-3a,11b-dihydrophenanthro[9,10-c]pyrrole-1,3-dione
CID 7832379
(3R)-1-butyl-3-methyl-3,4-dihydroquinoxalin-2-one
CID 94764092
1-butyl-3-methylidenequinoline-2,4-dione
CID 59034241
1-butyl-3-chloro-3-ethylquinoline-2,4-dione
CID 2786540
(3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid
CID 835051
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
3-(1-butyl-2-oxo-3H-indol-3-yl)-1-methyl-3H-indol-2-one
CID 101259896

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-butylquinoline-2,4-dione?
The IUPAC name of 3-acetyl-1-butylquinoline-2,4-dione (CID 172882981) is 3-acetyl-1-butylquinoline-2,4-dione.
What is the SMILES notation for 3-acetyl-1-butylquinoline-2,4-dione?
The canonical SMILES for 3-acetyl-1-butylquinoline-2,4-dione is CCCCN1C(=O)C(C(C)=O)C(=O)c2ccccc21.
What is the InChIKey of 3-acetyl-1-butylquinoline-2,4-dione?
The InChIKey is YPRFYCYEMNZYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-4-9-16-12-8-6-5-7-11(12)14(18)13(10(2)17)15(16)19/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of 3-acetyl-1-butylquinoline-2,4-dione?
3-acetyl-1-butylquinoline-2,4-dione has a molecular weight of 259.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-butylquinoline-2,4-dione is sourced from PubChem (CID 172882981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).