3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline

C18H12Br2N2O — CID 158853925

IUPAC3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline
SMILESBrc1cnc2ccccc2c1.[O-][n+]1cc(Br)cc2ccccc21
InChIInChI=1S/C9H6BrNO.C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11(12)6-8;10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H;1-6H
InChIKeyIZULOOICZPYLRU-UHFFFAOYSA-N
MW432.12 g/mol
LogP5.23
Rot. Bonds

About 3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline

3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline (PubChem CID 158853925) has the molecular formula C18H12Br2N2O and a molecular weight of 432.12 g/mol. Its IUPAC name is 3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline.

Molecular Properties

Compound Name3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline
PubChem CID158853925
Molecular FormulaC18H12Br2N2O
Molecular Weight432.12 g/mol
Exact Mass429.93
IUPAC Name3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline
SMILESBrc1cnc2ccccc2c1.[O-][n+]1cc(Br)cc2ccccc21
InChIInChI=1S/C9H6BrNO.C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11(12)6-8;10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H;1-6H
InChIKeyIZULOOICZPYLRU-UHFFFAOYSA-N
XLogP5.23
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.12
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline?
The IUPAC name of 3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline (CID 158853925) is 3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline.
What is the SMILES notation for 3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline?
The canonical SMILES for 3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline is Brc1cnc2ccccc2c1.[O-][n+]1cc(Br)cc2ccccc21.
What is the InChIKey of 3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline?
The InChIKey is IZULOOICZPYLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO.C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11(12)6-8;10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H;1-6H.
What are the key properties of 3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline?
3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline has a molecular weight of 432.12 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-oxidoquinolin-1-ium;3-bromoquinoline is sourced from PubChem (CID 158853925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).