1,4,5,6,7,8-hexahydroacridine-2,3-dione

C13H13NO2 — CID 19958943

IUPAC1,4,5,6,7,8-hexahydroacridine-2,3-dione
SMILESO=C1Cc2cc3c(nc2CC1=O)CCCC3
InChIInChI=1S/C13H13NO2/c15-12-6-9-5-8-3-1-2-4-10(8)14-11(9)7-13(12)16/h5H,1-4,6-7H2
InChIKeyMCPYDVWWIUBNGR-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.20
Rot. Bonds

About 1,4,5,6,7,8-hexahydroacridine-2,3-dione

1,4,5,6,7,8-hexahydroacridine-2,3-dione (PubChem CID 19958943) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1,4,5,6,7,8-hexahydroacridine-2,3-dione.

Molecular Properties

Compound Name1,4,5,6,7,8-hexahydroacridine-2,3-dione
PubChem CID19958943
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1,4,5,6,7,8-hexahydroacridine-2,3-dione
SMILESO=C1Cc2cc3c(nc2CC1=O)CCCC3
InChIInChI=1S/C13H13NO2/c15-12-6-9-5-8-3-1-2-4-10(8)14-11(9)7-13(12)16/h5H,1-4,6-7H2
InChIKeyMCPYDVWWIUBNGR-UHFFFAOYSA-N
XLogP1.20
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7,8-hexahydroacridine-2,3-dione?
The IUPAC name of 1,4,5,6,7,8-hexahydroacridine-2,3-dione (CID 19958943) is 1,4,5,6,7,8-hexahydroacridine-2,3-dione.
What is the SMILES notation for 1,4,5,6,7,8-hexahydroacridine-2,3-dione?
The canonical SMILES for 1,4,5,6,7,8-hexahydroacridine-2,3-dione is O=C1Cc2cc3c(nc2CC1=O)CCCC3.
What is the InChIKey of 1,4,5,6,7,8-hexahydroacridine-2,3-dione?
The InChIKey is MCPYDVWWIUBNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c15-12-6-9-5-8-3-1-2-4-10(8)14-11(9)7-13(12)16/h5H,1-4,6-7H2.
What are the key properties of 1,4,5,6,7,8-hexahydroacridine-2,3-dione?
1,4,5,6,7,8-hexahydroacridine-2,3-dione has a molecular weight of 215.25 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,7,8-hexahydroacridine-2,3-dione is sourced from PubChem (CID 19958943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).