(4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate

C13H13BrO4 — CID 90227768

IUPAC(4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate
SMILESCOc1ccc2c(c1)OCCC(Br)=C2OC(C)=O
InChIInChI=1S/C13H13BrO4/c1-8(15)18-13-10-4-3-9(16-2)7-12(10)17-6-5-11(13)14/h3-4,7H,5-6H2,1-2H3
InChIKeyJDGKKTOTPVUGOS-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.10
Rot. Bonds2

About (4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate

(4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate (PubChem CID 90227768) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is (4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate.

Molecular Properties

Compound Name(4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate
PubChem CID90227768
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name(4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate
SMILESCOc1ccc2c(c1)OCCC(Br)=C2OC(C)=O
InChIInChI=1S/C13H13BrO4/c1-8(15)18-13-10-4-3-9(16-2)7-12(10)17-6-5-11(13)14/h3-4,7H,5-6H2,1-2H3
InChIKeyJDGKKTOTPVUGOS-UHFFFAOYSA-N
XLogP3.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate?
The IUPAC name of (4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate (CID 90227768) is (4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate.
What is the SMILES notation for (4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate?
The canonical SMILES for (4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate is COc1ccc2c(c1)OCCC(Br)=C2OC(C)=O.
What is the InChIKey of (4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate?
The InChIKey is JDGKKTOTPVUGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-8(15)18-13-10-4-3-9(16-2)7-12(10)17-6-5-11(13)14/h3-4,7H,5-6H2,1-2H3.
What are the key properties of (4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate?
(4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate has a molecular weight of 313.15 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-8-methoxy-2,3-dihydro-1-benzoxepin-5-yl) acetate is sourced from PubChem (CID 90227768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).