3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one

C10H10O3 — CID 135057032

IUPAC3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one
SMILESCC1COc2ccccc2C(=O)O1
InChIInChI=1S/C10H10O3/c1-7-6-12-9-5-3-2-4-8(9)10(11)13-7/h2-5,7H,6H2,1H3
InChIKeySHYZDQSJGZADNP-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.62
Rot. Bonds

About 3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one

3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one (PubChem CID 135057032) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one.

Molecular Properties

Compound Name3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one
PubChem CID135057032
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one
SMILESCC1COc2ccccc2C(=O)O1
InChIInChI=1S/C10H10O3/c1-7-6-12-9-5-3-2-4-8(9)10(11)13-7/h2-5,7H,6H2,1H3
InChIKeySHYZDQSJGZADNP-UHFFFAOYSA-N
XLogP1.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one?
The IUPAC name of 3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one (CID 135057032) is 3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one.
What is the SMILES notation for 3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one?
The canonical SMILES for 3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one is CC1COc2ccccc2C(=O)O1.
What is the InChIKey of 3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one?
The InChIKey is SHYZDQSJGZADNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-7-6-12-9-5-3-2-4-8(9)10(11)13-7/h2-5,7H,6H2,1H3.
What are the key properties of 3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one?
3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one has a molecular weight of 178.19 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one is sourced from PubChem (CID 135057032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).