3-methyl-5H-benzo[d][2]benzoxepin-7-one

C15H12O2 — CID 167709273

IUPAC3-methyl-5H-benzo[d][2]benzoxepin-7-one
SMILESCc1ccc2c(c1)COC(=O)c1ccccc1-2
InChIInChI=1S/C15H12O2/c1-10-6-7-12-11(8-10)9-17-15(16)14-5-3-2-4-13(12)14/h2-8H,9H2,1H3
InChIKeyFNPOTXBFTWNDOT-UHFFFAOYSA-N
MW224.26 g/mol
LogP3.33
Rot. Bonds

About 3-methyl-5H-benzo[d][2]benzoxepin-7-one

3-methyl-5H-benzo[d][2]benzoxepin-7-one (PubChem CID 167709273) has the molecular formula C15H12O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-methyl-5H-benzo[d][2]benzoxepin-7-one.

Molecular Properties

Compound Name3-methyl-5H-benzo[d][2]benzoxepin-7-one
PubChem CID167709273
Molecular FormulaC15H12O2
Molecular Weight224.26 g/mol
Exact Mass224.08
IUPAC Name3-methyl-5H-benzo[d][2]benzoxepin-7-one
SMILESCc1ccc2c(c1)COC(=O)c1ccccc1-2
InChIInChI=1S/C15H12O2/c1-10-6-7-12-11(8-10)9-17-15(16)14-5-3-2-4-13(12)14/h2-8H,9H2,1H3
InChIKeyFNPOTXBFTWNDOT-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5H-benzo[d][2]benzoxepin-7-one?
The IUPAC name of 3-methyl-5H-benzo[d][2]benzoxepin-7-one (CID 167709273) is 3-methyl-5H-benzo[d][2]benzoxepin-7-one.
What is the SMILES notation for 3-methyl-5H-benzo[d][2]benzoxepin-7-one?
The canonical SMILES for 3-methyl-5H-benzo[d][2]benzoxepin-7-one is Cc1ccc2c(c1)COC(=O)c1ccccc1-2.
What is the InChIKey of 3-methyl-5H-benzo[d][2]benzoxepin-7-one?
The InChIKey is FNPOTXBFTWNDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2/c1-10-6-7-12-11(8-10)9-17-15(16)14-5-3-2-4-13(12)14/h2-8H,9H2,1H3.
What are the key properties of 3-methyl-5H-benzo[d][2]benzoxepin-7-one?
3-methyl-5H-benzo[d][2]benzoxepin-7-one has a molecular weight of 224.26 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5H-benzo[d][2]benzoxepin-7-one is sourced from PubChem (CID 167709273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).