1,3,4,4a,5,6-hexahydroquinoline-2,7-dione

C9H11NO2 — CID 10997393

IUPAC1,3,4,4a,5,6-hexahydroquinoline-2,7-dione
SMILESO=C1C=C2NC(=O)CCC2CC1
InChIInChI=1S/C9H11NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h5-6H,1-4H2,(H,10,12)
InChIKeyMFWOXBUOHLCERA-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.76
Rot. Bonds

About 1,3,4,4a,5,6-hexahydroquinoline-2,7-dione

1,3,4,4a,5,6-hexahydroquinoline-2,7-dione (PubChem CID 10997393) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1,3,4,4a,5,6-hexahydroquinoline-2,7-dione.

Molecular Properties

Compound Name1,3,4,4a,5,6-hexahydroquinoline-2,7-dione
PubChem CID10997393
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1,3,4,4a,5,6-hexahydroquinoline-2,7-dione
SMILESO=C1C=C2NC(=O)CCC2CC1
InChIInChI=1S/C9H11NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h5-6H,1-4H2,(H,10,12)
InChIKeyMFWOXBUOHLCERA-UHFFFAOYSA-N
XLogP0.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Hexahydroquinolone
CID 11040874
Tetrahydroquinoline-2,3,4-trione
CID 69116639
Hexahydroquinoline-2,5-dione
CID 70406278
2,4-Dioxo-tetrahydrochinoline
CID 129630006
2,3,4,4a,5,6-Hexahydroquinolin-7(1H)-one
CID 12377964
3,3-Diathyl-2,4-dioxo-tetrahydrochinolin
CID 129629988
Tetrahydro-3,3-dimethyl-2,4-quinolinedione
CID 129706415
Hexahydroquinolone-3-carboxamide
CID 129846063
Tetrahydroquinoline-2,7-dione
CID 129857491
(+/-)-4-(2-Oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-8-yl)butan-2-one
CID 139073181
4a-methyl-4,4a,5,6-tetrahydro-2,7(1H,3H)-quinolinedione
CID 2806018
3,3a,4,5-tetrahydro-1H-indole-2,6-dione
CID 92020718

Frequently Asked Questions

What is the IUPAC name of 1,3,4,4a,5,6-hexahydroquinoline-2,7-dione?
The IUPAC name of 1,3,4,4a,5,6-hexahydroquinoline-2,7-dione (CID 10997393) is 1,3,4,4a,5,6-hexahydroquinoline-2,7-dione.
What is the SMILES notation for 1,3,4,4a,5,6-hexahydroquinoline-2,7-dione?
The canonical SMILES for 1,3,4,4a,5,6-hexahydroquinoline-2,7-dione is O=C1C=C2NC(=O)CCC2CC1.
What is the InChIKey of 1,3,4,4a,5,6-hexahydroquinoline-2,7-dione?
The InChIKey is MFWOXBUOHLCERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h5-6H,1-4H2,(H,10,12).
What are the key properties of 1,3,4,4a,5,6-hexahydroquinoline-2,7-dione?
1,3,4,4a,5,6-hexahydroquinoline-2,7-dione has a molecular weight of 165.19 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,4a,5,6-hexahydroquinoline-2,7-dione is sourced from PubChem (CID 10997393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).