4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one

C10H12O3 — CID 66876211

IUPAC4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one
SMILESCC1OC2=C(CCC=C2)OCC1=O
InChIInChI=1S/C10H12O3/c1-7-8(11)6-12-9-4-2-3-5-10(9)13-7/h3,5,7H,2,4,6H2,1H3
InChIKeyLHRCIFORHBZEJC-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.55
Rot. Bonds

About 4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one

4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one (PubChem CID 66876211) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one.

Molecular Properties

Compound Name4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one
PubChem CID66876211
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one
SMILESCC1OC2=C(CCC=C2)OCC1=O
InChIInChI=1S/C10H12O3/c1-7-8(11)6-12-9-4-2-3-5-10(9)13-7/h3,5,7H,2,4,6H2,1H3
InChIKeyLHRCIFORHBZEJC-UHFFFAOYSA-N
XLogP1.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one?
The IUPAC name of 4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one (CID 66876211) is 4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one.
What is the SMILES notation for 4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one?
The canonical SMILES for 4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one is CC1OC2=C(CCC=C2)OCC1=O.
What is the InChIKey of 4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one?
The InChIKey is LHRCIFORHBZEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7-8(11)6-12-9-4-2-3-5-10(9)13-7/h3,5,7H,2,4,6H2,1H3.
What are the key properties of 4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one?
4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one has a molecular weight of 180.20 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8,9-dihydro-1,5-benzodioxepin-3-one is sourced from PubChem (CID 66876211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).