9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one

C14H17BrO4 — CID 55109182

IUPAC9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one
SMILESCCOc1cc(Br)c2c(c1OCC)C(=O)COCC2
InChIInChI=1S/C14H17BrO4/c1-3-18-12-7-10(15)9-5-6-17-8-11(16)13(9)14(12)19-4-2/h7H,3-6,8H2,1-2H3
InChIKeyMNQVWADLJIANPM-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.00
Rot. Bonds4

About 9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one

9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one (PubChem CID 55109182) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one.

Molecular Properties

Compound Name9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one
PubChem CID55109182
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one
SMILESCCOc1cc(Br)c2c(c1OCC)C(=O)COCC2
InChIInChI=1S/C14H17BrO4/c1-3-18-12-7-10(15)9-5-6-17-8-11(16)13(9)14(12)19-4-2/h7H,3-6,8H2,1-2H3
InChIKeyMNQVWADLJIANPM-UHFFFAOYSA-N
XLogP3.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one?
The IUPAC name of 9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one (CID 55109182) is 9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one.
What is the SMILES notation for 9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one?
The canonical SMILES for 9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one is CCOc1cc(Br)c2c(c1OCC)C(=O)COCC2.
What is the InChIKey of 9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one?
The InChIKey is MNQVWADLJIANPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-3-18-12-7-10(15)9-5-6-17-8-11(16)13(9)14(12)19-4-2/h7H,3-6,8H2,1-2H3.
What are the key properties of 9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one?
9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one has a molecular weight of 329.19 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one is sourced from PubChem (CID 55109182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).