9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one

C15H12O3 — CID 167642171

IUPAC9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one
SMILESCc1ccc2c(c1)OC(=O)Cc1cc(O)ccc1-2
InChIInChI=1S/C15H12O3/c1-9-2-4-13-12-5-3-11(16)7-10(12)8-15(17)18-14(13)6-9/h2-7,16H,8H2,1H3
InChIKeyWMKHTJIYWKLWKX-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.83
Rot. Bonds

About 9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one

9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one (PubChem CID 167642171) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one.

Molecular Properties

Compound Name9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one
PubChem CID167642171
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one
SMILESCc1ccc2c(c1)OC(=O)Cc1cc(O)ccc1-2
InChIInChI=1S/C15H12O3/c1-9-2-4-13-12-5-3-11(16)7-10(12)8-15(17)18-14(13)6-9/h2-7,16H,8H2,1H3
InChIKeyWMKHTJIYWKLWKX-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one?
The IUPAC name of 9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one (CID 167642171) is 9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one.
What is the SMILES notation for 9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one?
The canonical SMILES for 9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one is Cc1ccc2c(c1)OC(=O)Cc1cc(O)ccc1-2.
What is the InChIKey of 9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one?
The InChIKey is WMKHTJIYWKLWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c1-9-2-4-13-12-5-3-11(16)7-10(12)8-15(17)18-14(13)6-9/h2-7,16H,8H2,1H3.
What are the key properties of 9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one?
9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one has a molecular weight of 240.26 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one is sourced from PubChem (CID 167642171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).