methyl 2H-1,5-benzodioxepine-6-carboxylate

C11H10O4 — CID 142276664

IUPACmethyl 2H-1,5-benzodioxepine-6-carboxylate
SMILESCOC(=O)c1cccc2c1OC=CCO2
InChIInChI=1S/C11H10O4/c1-13-11(12)8-4-2-5-9-10(8)15-7-3-6-14-9/h2-5,7H,6H2,1H3
InChIKeyYYLIJNWBNAQYLC-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.76
Rot. Bonds1

About methyl 2H-1,5-benzodioxepine-6-carboxylate

methyl 2H-1,5-benzodioxepine-6-carboxylate (PubChem CID 142276664) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is methyl 2H-1,5-benzodioxepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2H-1,5-benzodioxepine-6-carboxylate
PubChem CID142276664
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Namemethyl 2H-1,5-benzodioxepine-6-carboxylate
SMILESCOC(=O)c1cccc2c1OC=CCO2
InChIInChI=1S/C11H10O4/c1-13-11(12)8-4-2-5-9-10(8)15-7-3-6-14-9/h2-5,7H,6H2,1H3
InChIKeyYYLIJNWBNAQYLC-UHFFFAOYSA-N
XLogP1.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2H-1,5-benzodioxepine-6-carboxylate?
The IUPAC name of methyl 2H-1,5-benzodioxepine-6-carboxylate (CID 142276664) is methyl 2H-1,5-benzodioxepine-6-carboxylate.
What is the SMILES notation for methyl 2H-1,5-benzodioxepine-6-carboxylate?
The canonical SMILES for methyl 2H-1,5-benzodioxepine-6-carboxylate is COC(=O)c1cccc2c1OC=CCO2.
What is the InChIKey of methyl 2H-1,5-benzodioxepine-6-carboxylate?
The InChIKey is YYLIJNWBNAQYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-13-11(12)8-4-2-5-9-10(8)15-7-3-6-14-9/h2-5,7H,6H2,1H3.
What are the key properties of methyl 2H-1,5-benzodioxepine-6-carboxylate?
methyl 2H-1,5-benzodioxepine-6-carboxylate has a molecular weight of 206.20 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2H-1,5-benzodioxepine-6-carboxylate is sourced from PubChem (CID 142276664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).