7-methoxy-3H-1-benzoxepin-2-one

C11H10O3 — CID 11275513

IUPAC7-methoxy-3H-1-benzoxepin-2-one
SMILESCOc1ccc2c(c1)C=CCC(=O)O2
InChIInChI=1S/C11H10O3/c1-13-9-5-6-10-8(7-9)3-2-4-11(12)14-10/h2-3,5-7H,4H2,1H3
InChIKeyCCLGEOZIFYDSSQ-UHFFFAOYSA-N
MW190.20 g/mol
LogP2.02
Rot. Bonds1

About 7-methoxy-3H-1-benzoxepin-2-one

7-methoxy-3H-1-benzoxepin-2-one (PubChem CID 11275513) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 7-methoxy-3H-1-benzoxepin-2-one.

Molecular Properties

Compound Name7-methoxy-3H-1-benzoxepin-2-one
PubChem CID11275513
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name7-methoxy-3H-1-benzoxepin-2-one
SMILESCOc1ccc2c(c1)C=CCC(=O)O2
InChIInChI=1S/C11H10O3/c1-13-9-5-6-10-8(7-9)3-2-4-11(12)14-10/h2-3,5-7H,4H2,1H3
InChIKeyCCLGEOZIFYDSSQ-UHFFFAOYSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
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 7-methoxy-3H-1-benzoxepin-2-one?
The IUPAC name of 7-methoxy-3H-1-benzoxepin-2-one (CID 11275513) is 7-methoxy-3H-1-benzoxepin-2-one.
What is the SMILES notation for 7-methoxy-3H-1-benzoxepin-2-one?
The canonical SMILES for 7-methoxy-3H-1-benzoxepin-2-one is COc1ccc2c(c1)C=CCC(=O)O2.
What is the InChIKey of 7-methoxy-3H-1-benzoxepin-2-one?
The InChIKey is CCLGEOZIFYDSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-13-9-5-6-10-8(7-9)3-2-4-11(12)14-10/h2-3,5-7H,4H2,1H3.
What are the key properties of 7-methoxy-3H-1-benzoxepin-2-one?
7-methoxy-3H-1-benzoxepin-2-one has a molecular weight of 190.20 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3H-1-benzoxepin-2-one is sourced from PubChem (CID 11275513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).