4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione

C12H18N2O2 — CID 86749675

IUPAC4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione
SMILESCC(C)(C)N1C(=O)C(=O)NC2CCCC=C21
InChIInChI=1S/C12H18N2O2/c1-12(2,3)14-9-7-5-4-6-8(9)13-10(15)11(14)16/h7-8H,4-6H2,1-3H3,(H,13,15)
InChIKeyYEHRBJNAPDCLFB-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.18
Rot. Bonds

About 4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione

4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione (PubChem CID 86749675) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione
PubChem CID86749675
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione
SMILESCC(C)(C)N1C(=O)C(=O)NC2CCCC=C21
InChIInChI=1S/C12H18N2O2/c1-12(2,3)14-9-7-5-4-6-8(9)13-10(15)11(14)16/h7-8H,4-6H2,1-3H3,(H,13,15)
InChIKeyYEHRBJNAPDCLFB-UHFFFAOYSA-N
XLogP1.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione with MolForge

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Related Compounds

Hexahydro-2(1h)-quinoxalinone
CID 66803355
4-Acetyltetrahydroquinoxalin-2-one
CID 129788254
6,7-Dimethyltetrahydro-2-quinoxalone
CID 129789241
methyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate
CID 139233986
N-tert-butyl-2-[4-[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 17431600
4-tert-butyl-8,8a-dihydro-1H-quinoxaline-2,3-dione
CID 53664911
7-Ethyl-6-methyl-1,2,3,4-tetrahydro-1,7-naphthyridin-8-one
CID 53910867
4-methyl-8,8a-dihydro-1H-quinoxaline-2,3-dione
CID 54124500
N-acetyl-N-(2,3-dioxo-1,4,4a,5-tetrahydroquinoxalin-6-yl)acetamide
CID 57151111
(4aR)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one
CID 66800324
(4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one
CID 66800391
tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate
CID 66849914

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione (CID 86749675) is 4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione is CC(C)(C)N1C(=O)C(=O)NC2CCCC=C21.
What is the InChIKey of 4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione?
The InChIKey is YEHRBJNAPDCLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2,3)14-9-7-5-4-6-8(9)13-10(15)11(14)16/h7-8H,4-6H2,1-3H3,(H,13,15).
What are the key properties of 4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione?
4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione has a molecular weight of 222.29 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 86749675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).