3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one

C21H15NO3 — CID 24818813

IUPAC3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one
SMILESCn1c2ccccc2c(=O)c2ccc(-c3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C21H15NO3/c1-22-17-5-3-2-4-15(17)21(23)16-8-6-13(10-18(16)22)14-7-9-19-20(11-14)25-12-24-19/h2-11H,12H2,1H3
InChIKeyBIFRWFUEBRJBSK-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.09
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one

3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one (PubChem CID 24818813) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one
PubChem CID24818813
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one
SMILESCn1c2ccccc2c(=O)c2ccc(-c3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C21H15NO3/c1-22-17-5-3-2-4-15(17)21(23)16-8-6-13(10-18(16)22)14-7-9-19-20(11-14)25-12-24-19/h2-11H,12H2,1H3
InChIKeyBIFRWFUEBRJBSK-UHFFFAOYSA-N
XLogP4.09
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one (CID 24818813) is 3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one is Cn1c2ccccc2c(=O)c2ccc(-c3ccc4c(c3)OCO4)cc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one?
The InChIKey is BIFRWFUEBRJBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/c1-22-17-5-3-2-4-15(17)21(23)16-8-6-13(10-18(16)22)14-7-9-19-20(11-14)25-12-24-19/h2-11H,12H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one?
3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one has a molecular weight of 329.36 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one is sourced from PubChem (CID 24818813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).