6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine

C11H16O2 — CID 89228504

IUPAC6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine
SMILESCC1C=CC2=C(OCCCO2)C1C
InChIInChI=1S/C11H16O2/c1-8-4-5-10-11(9(8)2)13-7-3-6-12-10/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyNDPIHNOXDFFKMQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.48
Rot. Bonds

About 6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine

6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine (PubChem CID 89228504) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine
PubChem CID89228504
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine
SMILESCC1C=CC2=C(OCCCO2)C1C
InChIInChI=1S/C11H16O2/c1-8-4-5-10-11(9(8)2)13-7-3-6-12-10/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyNDPIHNOXDFFKMQ-UHFFFAOYSA-N
XLogP2.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine?
The IUPAC name of 6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine (CID 89228504) is 6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine?
The canonical SMILES for 6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine is CC1C=CC2=C(OCCCO2)C1C.
What is the InChIKey of 6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine?
The InChIKey is NDPIHNOXDFFKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-4-5-10-11(9(8)2)13-7-3-6-12-10/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine?
6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine has a molecular weight of 180.25 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 89228504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).