1-butyl-3-chloro-3-ethylquinoline-2,4-dione

C15H18ClNO2 — CID 2786540

IUPAC1-butyl-3-chloro-3-ethylquinoline-2,4-dione
SMILESCCCCN1C(=O)C(Cl)(CC)C(=O)c2ccccc21
InChIInChI=1S/C15H18ClNO2/c1-3-5-10-17-12-9-7-6-8-11(12)13(18)15(16,4-2)14(17)19/h6-9H,3-5,10H2,1-2H3
InChIKeyYZZSOARJJPYYLQ-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.40
Rot. Bonds4

About 1-butyl-3-chloro-3-ethylquinoline-2,4-dione

1-butyl-3-chloro-3-ethylquinoline-2,4-dione (PubChem CID 2786540) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-butyl-3-chloro-3-ethylquinoline-2,4-dione.

Molecular Properties

Compound Name1-butyl-3-chloro-3-ethylquinoline-2,4-dione
PubChem CID2786540
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name1-butyl-3-chloro-3-ethylquinoline-2,4-dione
SMILESCCCCN1C(=O)C(Cl)(CC)C(=O)c2ccccc21
InChIInChI=1S/C15H18ClNO2/c1-3-5-10-17-12-9-7-6-8-11(12)13(18)15(16,4-2)14(17)19/h6-9H,3-5,10H2,1-2H3
InChIKeyYZZSOARJJPYYLQ-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Buchapine
CID 461150
3,3-Dichloro-1-methylquinoline-2,4(1H,3H)-dione
CID 2785054
1,3,3-Trimethyl-2,4(1H,3H)-quinolinedione
CID 99216
3-Benzoyl-1-pentyl-1,4-dihydroquinolin-4-one
CID 44436068
3-(2-Chloro-acetyl)-8-methyl-1,2,3,3a,4,5-hexahydro-3,10b-diaza-acephenanthrylen-6-one
CID 3557499
10-Ethyl-9-hydro-9-oxoacridine
CID 137494
4-Quinolinone, 1,2,3,4-tetrahydro-1,3,3-trimethyl-
CID 99218
1-Methyl-1,2,3,4-tetrahydroquinoline-2,4-dione
CID 4102778
1-methyl-2,3-dihydro-4(1H)-quinolinone
CID 420419
1-Azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-2,3,4-trione
CID 2784639
3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-quinoline-2,4-dione
CID 15153355
1-phenylquinoline-2,4(1H,3H)-dione
CID 2146183

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-chloro-3-ethylquinoline-2,4-dione?
The IUPAC name of 1-butyl-3-chloro-3-ethylquinoline-2,4-dione (CID 2786540) is 1-butyl-3-chloro-3-ethylquinoline-2,4-dione.
What is the SMILES notation for 1-butyl-3-chloro-3-ethylquinoline-2,4-dione?
The canonical SMILES for 1-butyl-3-chloro-3-ethylquinoline-2,4-dione is CCCCN1C(=O)C(Cl)(CC)C(=O)c2ccccc21.
What is the InChIKey of 1-butyl-3-chloro-3-ethylquinoline-2,4-dione?
The InChIKey is YZZSOARJJPYYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-3-5-10-17-12-9-7-6-8-11(12)13(18)15(16,4-2)14(17)19/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 1-butyl-3-chloro-3-ethylquinoline-2,4-dione?
1-butyl-3-chloro-3-ethylquinoline-2,4-dione has a molecular weight of 279.77 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-chloro-3-ethylquinoline-2,4-dione is sourced from PubChem (CID 2786540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).