1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one

C15H12O5 — CID 15512486

IUPAC1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one
SMILESCOc1cc(O)c2c(c1O)Oc1ccccc1CC2=O
InChIInChI=1S/C15H12O5/c1-19-12-7-10(17)13-9(16)6-8-4-2-3-5-11(8)20-15(13)14(12)18/h2-5,7,17-18H,6H2,1H3
InChIKeyUIIPVDORUUNUFV-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.64
Rot. Bonds1

About 1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one

1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one (PubChem CID 15512486) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one.

Molecular Properties

Compound Name1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one
PubChem CID15512486
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one
SMILESCOc1cc(O)c2c(c1O)Oc1ccccc1CC2=O
InChIInChI=1S/C15H12O5/c1-19-12-7-10(17)13-9(16)6-8-4-2-3-5-11(8)20-15(13)14(12)18/h2-5,7,17-18H,6H2,1H3
InChIKeyUIIPVDORUUNUFV-UHFFFAOYSA-N
XLogP2.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one?
The IUPAC name of 1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one (CID 15512486) is 1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one.
What is the SMILES notation for 1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one?
The canonical SMILES for 1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one is COc1cc(O)c2c(c1O)Oc1ccccc1CC2=O.
What is the InChIKey of 1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one?
The InChIKey is UIIPVDORUUNUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5/c1-19-12-7-10(17)13-9(16)6-8-4-2-3-5-11(8)20-15(13)14(12)18/h2-5,7,17-18H,6H2,1H3.
What are the key properties of 1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one?
1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one has a molecular weight of 272.26 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one is sourced from PubChem (CID 15512486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).