7-tert-butyl-1,4-dihydroquinoline-2,3-dione

C13H15NO2 — CID 59151703

IUPAC7-tert-butyl-1,4-dihydroquinoline-2,3-dione
SMILESCC(C)(C)c1ccc2c(c1)NC(=O)C(=O)C2
InChIInChI=1S/C13H15NO2/c1-13(2,3)9-5-4-8-6-11(15)12(16)14-10(8)7-9/h4-5,7H,6H2,1-3H3,(H,14,16)
InChIKeyYNLWNQBYKAEZHS-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.05
Rot. Bonds

About 7-tert-butyl-1,4-dihydroquinoline-2,3-dione

7-tert-butyl-1,4-dihydroquinoline-2,3-dione (PubChem CID 59151703) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 7-tert-butyl-1,4-dihydroquinoline-2,3-dione.

Molecular Properties

Compound Name7-tert-butyl-1,4-dihydroquinoline-2,3-dione
PubChem CID59151703
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name7-tert-butyl-1,4-dihydroquinoline-2,3-dione
SMILESCC(C)(C)c1ccc2c(c1)NC(=O)C(=O)C2
InChIInChI=1S/C13H15NO2/c1-13(2,3)9-5-4-8-6-11(15)12(16)14-10(8)7-9/h4-5,7H,6H2,1-3H3,(H,14,16)
InChIKeyYNLWNQBYKAEZHS-UHFFFAOYSA-N
XLogP2.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1,4-dihydroquinoline-2,3-dione
CID 58064696
7-methoxy-6-methyl-1,4-dihydroquinoline-2,3-dione
CID 158338689
5-tert-butyl-1,2-dihydroindol-3-one
CID 90244425
7-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 117312766
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
6-tert-butyl-2,3-dihydro-1H-indol-2-ol
CID 146620775
1,4-dihydro-1,6-naphthyridine-2,3-dione
CID 58564732
7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one
CID 82132378
6-tert-butylspiro[1H-indole-3,4'-oxane]-2-one
CID 168764435
6-tert-butylspiro[1,4-dihydroquinoline-3,1'-cyclopropane]-2-one
CID 166091607
(2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one
CID 24777654
2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 58124109

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1,4-dihydroquinoline-2,3-dione?
The IUPAC name of 7-tert-butyl-1,4-dihydroquinoline-2,3-dione (CID 59151703) is 7-tert-butyl-1,4-dihydroquinoline-2,3-dione.
What is the SMILES notation for 7-tert-butyl-1,4-dihydroquinoline-2,3-dione?
The canonical SMILES for 7-tert-butyl-1,4-dihydroquinoline-2,3-dione is CC(C)(C)c1ccc2c(c1)NC(=O)C(=O)C2.
What is the InChIKey of 7-tert-butyl-1,4-dihydroquinoline-2,3-dione?
The InChIKey is YNLWNQBYKAEZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,3)9-5-4-8-6-11(15)12(16)14-10(8)7-9/h4-5,7H,6H2,1-3H3,(H,14,16).
What are the key properties of 7-tert-butyl-1,4-dihydroquinoline-2,3-dione?
7-tert-butyl-1,4-dihydroquinoline-2,3-dione has a molecular weight of 217.27 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,4-dihydroquinoline-2,3-dione is sourced from PubChem (CID 59151703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).