4-bromo-1-chloro-8-methoxyisoquinoline

C10H7BrClNO — CID 154728262

IUPAC4-bromo-1-chloro-8-methoxyisoquinoline
SMILESCOc1cccc2c(Br)cnc(Cl)c12
InChIInChI=1S/C10H7BrClNO/c1-14-8-4-2-3-6-7(11)5-13-10(12)9(6)8/h2-5H,1H3
InChIKeyJUVALKVPKIXRPL-UHFFFAOYSA-N
MW272.53 g/mol
LogP3.66
Rot. Bonds1

About 4-bromo-1-chloro-8-methoxyisoquinoline

4-bromo-1-chloro-8-methoxyisoquinoline (PubChem CID 154728262) has the molecular formula C10H7BrClNO and a molecular weight of 272.53 g/mol. Its IUPAC name is 4-bromo-1-chloro-8-methoxyisoquinoline.

Molecular Properties

Compound Name4-bromo-1-chloro-8-methoxyisoquinoline
PubChem CID154728262
Molecular FormulaC10H7BrClNO
Molecular Weight272.53 g/mol
Exact Mass270.94
IUPAC Name4-bromo-1-chloro-8-methoxyisoquinoline
SMILESCOc1cccc2c(Br)cnc(Cl)c12
InChIInChI=1S/C10H7BrClNO/c1-14-8-4-2-3-6-7(11)5-13-10(12)9(6)8/h2-5H,1H3
InChIKeyJUVALKVPKIXRPL-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 4-bromo-1-chloro-8-methoxyisoquinoline?
The IUPAC name of 4-bromo-1-chloro-8-methoxyisoquinoline (CID 154728262) is 4-bromo-1-chloro-8-methoxyisoquinoline.
What is the SMILES notation for 4-bromo-1-chloro-8-methoxyisoquinoline?
The canonical SMILES for 4-bromo-1-chloro-8-methoxyisoquinoline is COc1cccc2c(Br)cnc(Cl)c12.
What is the InChIKey of 4-bromo-1-chloro-8-methoxyisoquinoline?
The InChIKey is JUVALKVPKIXRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO/c1-14-8-4-2-3-6-7(11)5-13-10(12)9(6)8/h2-5H,1H3.
What are the key properties of 4-bromo-1-chloro-8-methoxyisoquinoline?
4-bromo-1-chloro-8-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 4-bromo-1-chloro-8-methoxyisoquinoline is sourced from PubChem (CID 154728262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).