5-ethenyl-2,4-benzodioxepine

C11H10O2 — CID 19812424

IUPAC5-ethenyl-2,4-benzodioxepine
SMILESC=CC1=c2ccccc2=COCO1
InChIInChI=1S/C11H10O2/c1-2-11-10-6-4-3-5-9(10)7-12-8-13-11/h2-7H,1,8H2
InChIKeyNNKDPDFLFQUTQV-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.72
Rot. Bonds1

About 5-ethenyl-2,4-benzodioxepine

5-ethenyl-2,4-benzodioxepine (PubChem CID 19812424) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 5-ethenyl-2,4-benzodioxepine.

Molecular Properties

Compound Name5-ethenyl-2,4-benzodioxepine
PubChem CID19812424
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name5-ethenyl-2,4-benzodioxepine
SMILESC=CC1=c2ccccc2=COCO1
InChIInChI=1S/C11H10O2/c1-2-11-10-6-4-3-5-9(10)7-12-8-13-11/h2-7H,1,8H2
InChIKeyNNKDPDFLFQUTQV-UHFFFAOYSA-N
XLogP0.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 178324084
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CID 53835802
CID 53835802
CID 53923708
CID 53923708
CID 54499321
CID 54499321
CID 57532576
CID 57532576
CID 57534095
CID 57534095
CID 57534385
CID 57534385
CID 57534589
CID 57534589
CID 58610669
CID 58610669

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2,4-benzodioxepine?
The IUPAC name of 5-ethenyl-2,4-benzodioxepine (CID 19812424) is 5-ethenyl-2,4-benzodioxepine.
What is the SMILES notation for 5-ethenyl-2,4-benzodioxepine?
The canonical SMILES for 5-ethenyl-2,4-benzodioxepine is C=CC1=c2ccccc2=COCO1.
What is the InChIKey of 5-ethenyl-2,4-benzodioxepine?
The InChIKey is NNKDPDFLFQUTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c1-2-11-10-6-4-3-5-9(10)7-12-8-13-11/h2-7H,1,8H2.
What are the key properties of 5-ethenyl-2,4-benzodioxepine?
5-ethenyl-2,4-benzodioxepine has a molecular weight of 174.20 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2,4-benzodioxepine is sourced from PubChem (CID 19812424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).