1,4-dibromoisoquinoline;1,4-dichloroisoquinoline

C18H10Br2Cl2N2 — CID 18931878

IUPAC1,4-dibromoisoquinoline;1,4-dichloroisoquinoline
SMILESBrc1cnc(Br)c2ccccc12.Clc1cnc(Cl)c2ccccc12
InChIInChI=1S/C9H5Br2N.C9H5Cl2N/c2*10-8-5-12-9(11)7-4-2-1-3-6(7)8/h2*1-5H
InChIKeyJLGLAAWJQRRPFY-UHFFFAOYSA-N
MW485.01 g/mol
LogP7.30
Rot. Bonds

About 1,4-dibromoisoquinoline;1,4-dichloroisoquinoline

1,4-dibromoisoquinoline;1,4-dichloroisoquinoline (PubChem CID 18931878) has the molecular formula C18H10Br2Cl2N2 and a molecular weight of 485.01 g/mol. Its IUPAC name is 1,4-dibromoisoquinoline;1,4-dichloroisoquinoline.

Molecular Properties

Compound Name1,4-dibromoisoquinoline;1,4-dichloroisoquinoline
PubChem CID18931878
Molecular FormulaC18H10Br2Cl2N2
Molecular Weight485.01 g/mol
Exact Mass481.86
IUPAC Name1,4-dibromoisoquinoline;1,4-dichloroisoquinoline
SMILESBrc1cnc(Br)c2ccccc12.Clc1cnc(Cl)c2ccccc12
InChIInChI=1S/C9H5Br2N.C9H5Cl2N/c2*10-8-5-12-9(11)7-4-2-1-3-6(7)8/h2*1-5H
InChIKeyJLGLAAWJQRRPFY-UHFFFAOYSA-N
XLogP7.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.01
LogP ≤ 57.30
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 1,4-dibromoisoquinoline;1,4-dichloroisoquinoline?
The IUPAC name of 1,4-dibromoisoquinoline;1,4-dichloroisoquinoline (CID 18931878) is 1,4-dibromoisoquinoline;1,4-dichloroisoquinoline.
What is the SMILES notation for 1,4-dibromoisoquinoline;1,4-dichloroisoquinoline?
The canonical SMILES for 1,4-dibromoisoquinoline;1,4-dichloroisoquinoline is Brc1cnc(Br)c2ccccc12.Clc1cnc(Cl)c2ccccc12.
What is the InChIKey of 1,4-dibromoisoquinoline;1,4-dichloroisoquinoline?
The InChIKey is JLGLAAWJQRRPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2N.C9H5Cl2N/c2*10-8-5-12-9(11)7-4-2-1-3-6(7)8/h2*1-5H.
What are the key properties of 1,4-dibromoisoquinoline;1,4-dichloroisoquinoline?
1,4-dibromoisoquinoline;1,4-dichloroisoquinoline has a molecular weight of 485.01 g/mol, XLogP of 7.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromoisoquinoline;1,4-dichloroisoquinoline is sourced from PubChem (CID 18931878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).