5-bromo-3-methoxy-1,2-dimethyl-3H-isoquinoline

C12H14BrNO — CID 91379978

IUPAC5-bromo-3-methoxy-1,2-dimethyl-3H-isoquinoline
SMILESCOC1C=c2c(Br)cccc2=C(C)N1C
InChIInChI=1S/C12H14BrNO/c1-8-9-5-4-6-11(13)10(9)7-12(15-3)14(8)2/h4-7,12H,1-3H3
InChIKeyZWKLCEKZCBQEDP-UHFFFAOYSA-N
MW268.15 g/mol
LogP1.28
Rot. Bonds1

About 5-bromo-3-methoxy-1,2-dimethyl-3H-isoquinoline

5-bromo-3-methoxy-1,2-dimethyl-3H-isoquinoline (PubChem CID 91379978) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 5-bromo-3-methoxy-1,2-dimethyl-3H-isoquinoline.

Molecular Properties

Compound Name5-bromo-3-methoxy-1,2-dimethyl-3H-isoquinoline
PubChem CID91379978
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name5-bromo-3-methoxy-1,2-dimethyl-3H-isoquinoline
SMILESCOC1C=c2c(Br)cccc2=C(C)N1C
InChIInChI=1S/C12H14BrNO/c1-8-9-5-4-6-11(13)10(9)7-12(15-3)14(8)2/h4-7,12H,1-3H3
InChIKeyZWKLCEKZCBQEDP-UHFFFAOYSA-N
XLogP1.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-bromo-3-methoxy-1,2-dimethyl-3H-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-3-methoxy-1,2-dimethyl-3H-isoquinoline?
The IUPAC name of 5-bromo-3-methoxy-1,2-dimethyl-3H-isoquinoline (CID 91379978) is 5-bromo-3-methoxy-1,2-dimethyl-3H-isoquinoline.
What is the SMILES notation for 5-bromo-3-methoxy-1,2-dimethyl-3H-isoquinoline?
The canonical SMILES for 5-bromo-3-methoxy-1,2-dimethyl-3H-isoquinoline is COC1C=c2c(Br)cccc2=C(C)N1C.
What is the InChIKey of 5-bromo-3-methoxy-1,2-dimethyl-3H-isoquinoline?
The InChIKey is ZWKLCEKZCBQEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-8-9-5-4-6-11(13)10(9)7-12(15-3)14(8)2/h4-7,12H,1-3H3.
What are the key properties of 5-bromo-3-methoxy-1,2-dimethyl-3H-isoquinoline?
5-bromo-3-methoxy-1,2-dimethyl-3H-isoquinoline has a molecular weight of 268.15 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methoxy-1,2-dimethyl-3H-isoquinoline is sourced from PubChem (CID 91379978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).