7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one

C13H13ClO3 — CID 62732067

IUPAC7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one
SMILESO=C1CCCc2c(Cl)cc3c(c21)OCCCO3
InChIInChI=1S/C13H13ClO3/c14-9-7-11-13(17-6-2-5-16-11)12-8(9)3-1-4-10(12)15/h7H,1-6H2
InChIKeySGVYZLYGNMTGOI-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.02
Rot. Bonds

About 7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one

7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one (PubChem CID 62732067) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one.

Molecular Properties

Compound Name7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one
PubChem CID62732067
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one
SMILESO=C1CCCc2c(Cl)cc3c(c21)OCCCO3
InChIInChI=1S/C13H13ClO3/c14-9-7-11-13(17-6-2-5-16-11)12-8(9)3-1-4-10(12)15/h7H,1-6H2
InChIKeySGVYZLYGNMTGOI-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one?
The IUPAC name of 7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one (CID 62732067) is 7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one.
What is the SMILES notation for 7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one?
The canonical SMILES for 7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one is O=C1CCCc2c(Cl)cc3c(c21)OCCCO3.
What is the InChIKey of 7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one?
The InChIKey is SGVYZLYGNMTGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c14-9-7-11-13(17-6-2-5-16-11)12-8(9)3-1-4-10(12)15/h7H,1-6H2.
What are the key properties of 7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one?
7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one has a molecular weight of 252.70 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one is sourced from PubChem (CID 62732067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).