4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione

C16H17NO3 — CID 19701085

IUPAC4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione
SMILESCC1=C(C)CC2C(=O)c3c(C)cc(=O)[nH]c3C(=O)C2C1
InChIInChI=1S/C16H17NO3/c1-7-4-10-11(5-8(7)2)16(20)14-13(15(10)19)9(3)6-12(18)17-14/h6,10-11H,4-5H2,1-3H3,(H,17,18)
InChIKeyAIMGFXORMVRYCL-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.42
Rot. Bonds

About 4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione

4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione (PubChem CID 19701085) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione.

Molecular Properties

Compound Name4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione
PubChem CID19701085
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione
SMILESCC1=C(C)CC2C(=O)c3c(C)cc(=O)[nH]c3C(=O)C2C1
InChIInChI=1S/C16H17NO3/c1-7-4-10-11(5-8(7)2)16(20)14-13(15(10)19)9(3)6-12(18)17-14/h6,10-11H,4-5H2,1-3H3,(H,17,18)
InChIKeyAIMGFXORMVRYCL-UHFFFAOYSA-N
XLogP2.42
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione?
The IUPAC name of 4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione (CID 19701085) is 4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione.
What is the SMILES notation for 4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione?
The canonical SMILES for 4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione is CC1=C(C)CC2C(=O)c3c(C)cc(=O)[nH]c3C(=O)C2C1.
What is the InChIKey of 4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione?
The InChIKey is AIMGFXORMVRYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-7-4-10-11(5-8(7)2)16(20)14-13(15(10)19)9(3)6-12(18)17-14/h6,10-11H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione?
4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione has a molecular weight of 271.32 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-5a,6,9,9a-tetrahydro-1H-benzo[g]quinoline-2,5,10-trione is sourced from PubChem (CID 19701085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).