2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate

C11H11O4- — CID 7443094

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
SMILESO=C([O-])Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H12O4/c12-11(13)7-8-2-3-9-10(6-8)15-5-1-4-14-9/h2-3,6H,1,4-5,7H2,(H,12,13)/p-1
InChIKeyCQJUSOWHUIENHK-UHFFFAOYSA-M
MW207.21 g/mol
LogP0.14
Rot. Bonds2

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate (PubChem CID 7443094) has the molecular formula C11H11O4- and a molecular weight of 207.21 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
PubChem CID7443094
Molecular FormulaC11H11O4-
Molecular Weight207.21 g/mol
Exact Mass207.07
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
SMILESO=C([O-])Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H12O4/c12-11(13)7-8-2-3-9-10(6-8)15-5-1-4-14-9/h2-3,6H,1,4-5,7H2,(H,12,13)/p-1
InChIKeyCQJUSOWHUIENHK-UHFFFAOYSA-M
XLogP0.14
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 110767459
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylazaniumyl)acetate
CID 28897251
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid
CID 95479036

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate (CID 7443094) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate is O=C([O-])Cc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate?
The InChIKey is CQJUSOWHUIENHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12O4/c12-11(13)7-8-2-3-9-10(6-8)15-5-1-4-14-9/h2-3,6H,1,4-5,7H2,(H,12,13)/p-1.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate has a molecular weight of 207.21 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate is sourced from PubChem (CID 7443094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).