7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene

C8H3BrN2O — CID 70522554

IUPAC7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene
SMILESBrc1cc2ccc1-c1nnc-2o1
InChIInChI=1S/C8H3BrN2O/c9-6-3-4-1-2-5(6)8-11-10-7(4)12-8/h1-3H
InChIKeyHSIAJYWDBMENKJ-UHFFFAOYSA-N
MW223.03 g/mol
LogP2.48
Rot. Bonds

About 7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene

7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene (PubChem CID 70522554) has the molecular formula C8H3BrN2O and a molecular weight of 223.03 g/mol. Its IUPAC name is 7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene.

Molecular Properties

Compound Name7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene
PubChem CID70522554
Molecular FormulaC8H3BrN2O
Molecular Weight223.03 g/mol
Exact Mass221.94
IUPAC Name7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene
SMILESBrc1cc2ccc1-c1nnc-2o1
InChIInChI=1S/C8H3BrN2O/c9-6-3-4-1-2-5(6)8-11-10-7(4)12-8/h1-3H
InChIKeyHSIAJYWDBMENKJ-UHFFFAOYSA-N
XLogP2.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.03
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-4-(1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
CID 142792757
2-(2,4-dibromophenyl)-5-iodo-1,3,4-oxadiazole
CID 107944229
5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-amine
CID 107938667
2-(2,5-dibromo-4-methylphenyl)-5-phenyl-1,3,4-oxadiazole
CID 86008820
2-(3-bromo-4-fluorophenyl)-5-chloro-1,3,4-oxadiazole
CID 107952886
2-(2-bromo-4-methylphenyl)-5-iodo-1,3,4-oxadiazole
CID 114771767
2-(3-bromo-4-methylphenyl)-5-iodo-1,3,4-oxadiazole
CID 114771763
2-(4-tert-butylphenyl)-5-[2,5-dibromo-4-[5-[4-(2-methylbutan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 71221239
2-bromo-5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole
CID 114771100
2-(2-bromo-4-chlorophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 104530681
2-(3-bromo-4-methoxyphenyl)-5-(3,4-diethoxyphenyl)-1,3,4-oxadiazole
CID 166198597
2-(4-bromophenyl)-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 687082

Frequently Asked Questions

What is the IUPAC name of 7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene?
The IUPAC name of 7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene (CID 70522554) is 7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene.
What is the SMILES notation for 7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene?
The canonical SMILES for 7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene is Brc1cc2ccc1-c1nnc-2o1.
What is the InChIKey of 7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene?
The InChIKey is HSIAJYWDBMENKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrN2O/c9-6-3-4-1-2-5(6)8-11-10-7(4)12-8/h1-3H.
What are the key properties of 7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene?
7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene has a molecular weight of 223.03 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-11-oxa-3,4-diazatricyclo[4.2.2.12,5]undeca-1(8),2,4,6,9-pentaene is sourced from PubChem (CID 70522554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).