5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one

C15H12O3 — CID 70420478

IUPAC5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one
SMILESCC1c2ccccc2OC(=O)Oc2ccccc21
InChIInChI=1S/C15H12O3/c1-10-11-6-2-4-8-13(11)17-15(16)18-14-9-5-3-7-12(10)14/h2-10H,1H3
InChIKeyHGNIGRYLOSFAFJ-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.73
Rot. Bonds

About 5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one

5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one (PubChem CID 70420478) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one.

Molecular Properties

Compound Name5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one
PubChem CID70420478
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one
SMILESCC1c2ccccc2OC(=O)Oc2ccccc21
InChIInChI=1S/C15H12O3/c1-10-11-6-2-4-8-13(11)17-15(16)18-14-9-5-3-7-12(10)14/h2-10H,1H3
InChIKeyHGNIGRYLOSFAFJ-UHFFFAOYSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 59911829
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CID 7730187
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
ethane;3-phenyl-3H-1-benzofuran-2-one
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one?
The IUPAC name of 5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one (CID 70420478) is 5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one.
What is the SMILES notation for 5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one?
The canonical SMILES for 5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one is CC1c2ccccc2OC(=O)Oc2ccccc21.
What is the InChIKey of 5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one?
The InChIKey is HGNIGRYLOSFAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c1-10-11-6-2-4-8-13(11)17-15(16)18-14-9-5-3-7-12(10)14/h2-10H,1H3.
What are the key properties of 5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one?
5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one has a molecular weight of 240.26 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one is sourced from PubChem (CID 70420478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).