6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione

C16H20N2O3 — CID 43338742

IUPAC6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESCCCCC(CC)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C16H20N2O3/c1-3-5-6-10(4-2)14(19)11-7-8-12-13(9-11)18-16(21)15(20)17-12/h7-10H,3-6H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyWVYGUEMMVNKEAB-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.62
Rot. Bonds6

About 6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione

6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 43338742) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione
PubChem CID43338742
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESCCCCC(CC)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C16H20N2O3/c1-3-5-6-10(4-2)14(19)11-7-8-12-13(9-11)18-16(21)15(20)17-12/h7-10H,3-6H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyWVYGUEMMVNKEAB-UHFFFAOYSA-N
XLogP2.62
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275018
6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione
CID 104517998
6-(1-hydroxyoctyl)-1,4-dihydroquinoxaline-2,3-dione
CID 61089199
N-[4-(2-ethylhexanoyl)phenyl]acetamide
CID 43337939
7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525497
2-ethyl-1-(4-propoxyphenyl)hexan-1-one
CID 114971018
2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one
CID 63748723
6-(hexan-2-ylamino)-1,4-dihydroquinoxaline-2,3-dione
CID 43786681
S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate
CID 10084177
1-(2-chlorophenyl)-2-ethylhexan-1-one
CID 114963301
methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate
CID 82666291
2-pentyl-1-phenylheptan-1-one
CID 67882345

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione (CID 43338742) is 6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione is CCCCC(CC)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1.
What is the InChIKey of 6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is WVYGUEMMVNKEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-5-6-10(4-2)14(19)11-7-8-12-13(9-11)18-16(21)15(20)17-12/h7-10H,3-6H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione?
6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 288.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 43338742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).