4-bromo-6-methoxy-1-methylidene-5H-isoquinoline

C11H10BrNO — CID 123546816

IUPAC4-bromo-6-methoxy-1-methylidene-5H-isoquinoline
SMILESC=c1ncc(Br)c2c1=CC=C(OC)C2
InChIInChI=1S/C11H10BrNO/c1-7-9-4-3-8(14-2)5-10(9)11(12)6-13-7/h3-4,6H,1,5H2,2H3
InChIKeySHZHYPCAQLDMIM-UHFFFAOYSA-N
MW252.11 g/mol
LogP1.12
Rot. Bonds1

About 4-bromo-6-methoxy-1-methylidene-5H-isoquinoline

4-bromo-6-methoxy-1-methylidene-5H-isoquinoline (PubChem CID 123546816) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 4-bromo-6-methoxy-1-methylidene-5H-isoquinoline.

Molecular Properties

Compound Name4-bromo-6-methoxy-1-methylidene-5H-isoquinoline
PubChem CID123546816
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name4-bromo-6-methoxy-1-methylidene-5H-isoquinoline
SMILESC=c1ncc(Br)c2c1=CC=C(OC)C2
InChIInChI=1S/C11H10BrNO/c1-7-9-4-3-8(14-2)5-10(9)11(12)6-13-7/h3-4,6H,1,5H2,2H3
InChIKeySHZHYPCAQLDMIM-UHFFFAOYSA-N
XLogP1.12
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methoxy-1-methylidene-5H-isoquinoline?
The IUPAC name of 4-bromo-6-methoxy-1-methylidene-5H-isoquinoline (CID 123546816) is 4-bromo-6-methoxy-1-methylidene-5H-isoquinoline.
What is the SMILES notation for 4-bromo-6-methoxy-1-methylidene-5H-isoquinoline?
The canonical SMILES for 4-bromo-6-methoxy-1-methylidene-5H-isoquinoline is C=c1ncc(Br)c2c1=CC=C(OC)C2.
What is the InChIKey of 4-bromo-6-methoxy-1-methylidene-5H-isoquinoline?
The InChIKey is SHZHYPCAQLDMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-7-9-4-3-8(14-2)5-10(9)11(12)6-13-7/h3-4,6H,1,5H2,2H3.
What are the key properties of 4-bromo-6-methoxy-1-methylidene-5H-isoquinoline?
4-bromo-6-methoxy-1-methylidene-5H-isoquinoline has a molecular weight of 252.11 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methoxy-1-methylidene-5H-isoquinoline is sourced from PubChem (CID 123546816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).