5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline

C11H8BrNO3 — CID 10989668

IUPAC5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline
SMILESCOc1c2c(c3cnccc3c1Br)OCO2
InChIInChI=1S/C11H8BrNO3/c1-14-10-8(12)6-2-3-13-4-7(6)9-11(10)16-5-15-9/h2-4H,5H2,1H3
InChIKeyPEEGBXPNGFPEDL-UHFFFAOYSA-N
MW282.09 g/mol
LogP2.73
Rot. Bonds1

About 5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline

5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline (PubChem CID 10989668) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is 5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline.

Molecular Properties

Compound Name5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline
PubChem CID10989668
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Name5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline
SMILESCOc1c2c(c3cnccc3c1Br)OCO2
InChIInChI=1S/C11H8BrNO3/c1-14-10-8(12)6-2-3-13-4-7(6)9-11(10)16-5-15-9/h2-4H,5H2,1H3
InChIKeyPEEGBXPNGFPEDL-UHFFFAOYSA-N
XLogP2.73
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline?
The IUPAC name of 5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline (CID 10989668) is 5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline.
What is the SMILES notation for 5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline?
The canonical SMILES for 5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline is COc1c2c(c3cnccc3c1Br)OCO2.
What is the InChIKey of 5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline?
The InChIKey is PEEGBXPNGFPEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-14-10-8(12)6-2-3-13-4-7(6)9-11(10)16-5-15-9/h2-4H,5H2,1H3.
What are the key properties of 5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline?
5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline has a molecular weight of 282.09 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-[1,3]dioxolo[4,5-h]isoquinoline is sourced from PubChem (CID 10989668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).