1,4-dibromoisoquinoline;quinoline

C18H12Br2N2 — CID 175324607

IUPAC1,4-dibromoisoquinoline;quinoline
SMILESBrc1cnc(Br)c2ccccc12.c1ccc2ncccc2c1
InChIInChI=1S/C9H5Br2N.C9H7N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8;1-2-6-9-8(4-1)5-3-7-10-9/h1-5H;1-7H
InChIKeyUKEXWFPGZUWKEF-UHFFFAOYSA-N
MW416.12 g/mol
LogP5.99
Rot. Bonds

About 1,4-dibromoisoquinoline;quinoline

1,4-dibromoisoquinoline;quinoline (PubChem CID 175324607) has the molecular formula C18H12Br2N2 and a molecular weight of 416.12 g/mol. Its IUPAC name is 1,4-dibromoisoquinoline;quinoline.

Molecular Properties

Compound Name1,4-dibromoisoquinoline;quinoline
PubChem CID175324607
Molecular FormulaC18H12Br2N2
Molecular Weight416.12 g/mol
Exact Mass413.94
IUPAC Name1,4-dibromoisoquinoline;quinoline
SMILESBrc1cnc(Br)c2ccccc12.c1ccc2ncccc2c1
InChIInChI=1S/C9H5Br2N.C9H7N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8;1-2-6-9-8(4-1)5-3-7-10-9/h1-5H;1-7H
InChIKeyUKEXWFPGZUWKEF-UHFFFAOYSA-N
XLogP5.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.12
LogP ≤ 55.99
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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Related Compounds

quinoline
CID 76974643
CID 160566295
CID 160566295
quinoline;silver
CID 88761492
osmium(2+);quinoline
CID 158407120
CID 175273158
CID 175273158
hydron;quinoline
CID 131854096
platinum(2+);quinoline
CID 50910245
CID 159709187
CID 159709187
quinoline;titanium;hydrate
CID 174714429
quinoline;quinoxaline
CID 66672759
quinoline;hydrochloride;hydroiodide
CID 161378453
CID 174859636
CID 174859636

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromoisoquinoline;quinoline?
The IUPAC name of 1,4-dibromoisoquinoline;quinoline (CID 175324607) is 1,4-dibromoisoquinoline;quinoline.
What is the SMILES notation for 1,4-dibromoisoquinoline;quinoline?
The canonical SMILES for 1,4-dibromoisoquinoline;quinoline is Brc1cnc(Br)c2ccccc12.c1ccc2ncccc2c1.
What is the InChIKey of 1,4-dibromoisoquinoline;quinoline?
The InChIKey is UKEXWFPGZUWKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2N.C9H7N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8;1-2-6-9-8(4-1)5-3-7-10-9/h1-5H;1-7H.
What are the key properties of 1,4-dibromoisoquinoline;quinoline?
1,4-dibromoisoquinoline;quinoline has a molecular weight of 416.12 g/mol, XLogP of 5.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromoisoquinoline;quinoline is sourced from PubChem (CID 175324607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).