1,2-dihydrobenzo[g][1,2,3]benzotrioxepine

C12H10O3 — CID 166086128

IUPAC1,2-dihydrobenzo[g][1,2,3]benzotrioxepine
SMILESc1ccc2c3c(ccc2c1)OOOCC3
InChIInChI=1S/C12H10O3/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-15-14-12/h1-6H,7-8H2
InChIKeyZVWDAXYSTKNULQ-UHFFFAOYSA-N
MW202.21 g/mol
LogP2.64
Rot. Bonds

About 1,2-dihydrobenzo[g][1,2,3]benzotrioxepine

1,2-dihydrobenzo[g][1,2,3]benzotrioxepine (PubChem CID 166086128) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is 1,2-dihydrobenzo[g][1,2,3]benzotrioxepine.

Molecular Properties

Compound Name1,2-dihydrobenzo[g][1,2,3]benzotrioxepine
PubChem CID166086128
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name1,2-dihydrobenzo[g][1,2,3]benzotrioxepine
SMILESc1ccc2c3c(ccc2c1)OOOCC3
InChIInChI=1S/C12H10O3/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-15-14-12/h1-6H,7-8H2
InChIKeyZVWDAXYSTKNULQ-UHFFFAOYSA-N
XLogP2.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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phenanthrene;phosphane
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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydrobenzo[g][1,2,3]benzotrioxepine?
The IUPAC name of 1,2-dihydrobenzo[g][1,2,3]benzotrioxepine (CID 166086128) is 1,2-dihydrobenzo[g][1,2,3]benzotrioxepine.
What is the SMILES notation for 1,2-dihydrobenzo[g][1,2,3]benzotrioxepine?
The canonical SMILES for 1,2-dihydrobenzo[g][1,2,3]benzotrioxepine is c1ccc2c3c(ccc2c1)OOOCC3.
What is the InChIKey of 1,2-dihydrobenzo[g][1,2,3]benzotrioxepine?
The InChIKey is ZVWDAXYSTKNULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-15-14-12/h1-6H,7-8H2.
What are the key properties of 1,2-dihydrobenzo[g][1,2,3]benzotrioxepine?
1,2-dihydrobenzo[g][1,2,3]benzotrioxepine has a molecular weight of 202.21 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydrobenzo[g][1,2,3]benzotrioxepine is sourced from PubChem (CID 166086128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).