7-bromo-1-chloro-6-methoxyisoquinoline

C10H7BrClNO — CID 59571146

IUPAC7-bromo-1-chloro-6-methoxyisoquinoline
SMILESCOc1cc2ccnc(Cl)c2cc1Br
InChIInChI=1S/C10H7BrClNO/c1-14-9-4-6-2-3-13-10(12)7(6)5-8(9)11/h2-5H,1H3
InChIKeyPPIUOJLFVXPVET-UHFFFAOYSA-N
MW272.53 g/mol
LogP3.66
Rot. Bonds1

About 7-bromo-1-chloro-6-methoxyisoquinoline

7-bromo-1-chloro-6-methoxyisoquinoline (PubChem CID 59571146) has the molecular formula C10H7BrClNO and a molecular weight of 272.53 g/mol. Its IUPAC name is 7-bromo-1-chloro-6-methoxyisoquinoline.

Molecular Properties

Compound Name7-bromo-1-chloro-6-methoxyisoquinoline
PubChem CID59571146
Molecular FormulaC10H7BrClNO
Molecular Weight272.53 g/mol
Exact Mass270.94
IUPAC Name7-bromo-1-chloro-6-methoxyisoquinoline
SMILESCOc1cc2ccnc(Cl)c2cc1Br
InChIInChI=1S/C10H7BrClNO/c1-14-9-4-6-2-3-13-10(12)7(6)5-8(9)11/h2-5H,1H3
InChIKeyPPIUOJLFVXPVET-UHFFFAOYSA-N
XLogP3.66
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-chloro-6-methoxyisoquinoline?
The IUPAC name of 7-bromo-1-chloro-6-methoxyisoquinoline (CID 59571146) is 7-bromo-1-chloro-6-methoxyisoquinoline.
What is the SMILES notation for 7-bromo-1-chloro-6-methoxyisoquinoline?
The canonical SMILES for 7-bromo-1-chloro-6-methoxyisoquinoline is COc1cc2ccnc(Cl)c2cc1Br.
What is the InChIKey of 7-bromo-1-chloro-6-methoxyisoquinoline?
The InChIKey is PPIUOJLFVXPVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO/c1-14-9-4-6-2-3-13-10(12)7(6)5-8(9)11/h2-5H,1H3.
What are the key properties of 7-bromo-1-chloro-6-methoxyisoquinoline?
7-bromo-1-chloro-6-methoxyisoquinoline has a molecular weight of 272.53 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-chloro-6-methoxyisoquinoline is sourced from PubChem (CID 59571146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).