5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol

C9H10BrNO2 — CID 10966749

IUPAC5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol
SMILESCOc1nc(C)c(Br)c2c1C(O)C2
InChIInChI=1S/C9H10BrNO2/c1-4-8(10)5-3-6(12)7(5)9(11-4)13-2/h6,12H,3H2,1-2H3
InChIKeyBSHZBPSWZZBRON-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.75
Rot. Bonds1

About 5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol

5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol (PubChem CID 10966749) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol.

Molecular Properties

Compound Name5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol
PubChem CID10966749
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol
SMILESCOc1nc(C)c(Br)c2c1C(O)C2
InChIInChI=1S/C9H10BrNO2/c1-4-8(10)5-3-6(12)7(5)9(11-4)13-2/h6,12H,3H2,1-2H3
InChIKeyBSHZBPSWZZBRON-UHFFFAOYSA-N
XLogP1.75
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol?
The IUPAC name of 5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol (CID 10966749) is 5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol.
What is the SMILES notation for 5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol?
The canonical SMILES for 5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol is COc1nc(C)c(Br)c2c1C(O)C2.
What is the InChIKey of 5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol?
The InChIKey is BSHZBPSWZZBRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-4-8(10)5-3-6(12)7(5)9(11-4)13-2/h6,12H,3H2,1-2H3.
What are the key properties of 5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol?
5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol has a molecular weight of 244.09 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol is sourced from PubChem (CID 10966749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).