4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol

C14H10Br2O5 — CID 24761045

IUPAC4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol
SMILESOc1cc2c(c(Br)c1O)COCc1cc(O)c(O)c(Br)c1-2
InChIInChI=1S/C14H10Br2O5/c15-11-7-4-21-3-5-1-8(17)14(20)12(16)10(5)6(7)2-9(18)13(11)19/h1-2,17-20H,3-4H2
InChIKeyZRGSUBOWCSFYON-UHFFFAOYSA-N
MW418.04 g/mol
LogP3.73
Rot. Bonds

About 4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol

4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol (PubChem CID 24761045) has the molecular formula C14H10Br2O5 and a molecular weight of 418.04 g/mol. Its IUPAC name is 4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol.

Molecular Properties

Compound Name4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol
PubChem CID24761045
Molecular FormulaC14H10Br2O5
Molecular Weight418.04 g/mol
Exact Mass415.89
IUPAC Name4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol
SMILESOc1cc2c(c(Br)c1O)COCc1cc(O)c(O)c(Br)c1-2
InChIInChI=1S/C14H10Br2O5/c15-11-7-4-21-3-5-1-8(17)14(20)12(16)10(5)6(7)2-9(18)13(11)19/h1-2,17-20H,3-4H2
InChIKeyZRGSUBOWCSFYON-UHFFFAOYSA-N
XLogP3.73
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.04
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol?
The IUPAC name of 4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol (CID 24761045) is 4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol.
What is the SMILES notation for 4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol?
The canonical SMILES for 4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol is Oc1cc2c(c(Br)c1O)COCc1cc(O)c(O)c(Br)c1-2.
What is the InChIKey of 4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol?
The InChIKey is ZRGSUBOWCSFYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O5/c15-11-7-4-21-3-5-1-8(17)14(20)12(16)10(5)6(7)2-9(18)13(11)19/h1-2,17-20H,3-4H2.
What are the key properties of 4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol?
4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol has a molecular weight of 418.04 g/mol, XLogP of 3.73, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol is sourced from PubChem (CID 24761045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).