6-iodo-1-oxidoquinolin-1-ium

C9H6INO — CID 68765523

IUPAC6-iodo-1-oxidoquinolin-1-ium
SMILES[O-][n+]1cccc2cc(I)ccc21
InChIInChI=1S/C9H6INO/c10-8-3-4-9-7(6-8)2-1-5-11(9)12/h1-6H
InChIKeyONQJEAZNIXNUDU-UHFFFAOYSA-N
MW271.06 g/mol
LogP2.08
Rot. Bonds

About 6-iodo-1-oxidoquinolin-1-ium

6-iodo-1-oxidoquinolin-1-ium (PubChem CID 68765523) has the molecular formula C9H6INO and a molecular weight of 271.06 g/mol. Its IUPAC name is 6-iodo-1-oxidoquinolin-1-ium.

Molecular Properties

Compound Name6-iodo-1-oxidoquinolin-1-ium
PubChem CID68765523
Molecular FormulaC9H6INO
Molecular Weight271.06 g/mol
Exact Mass270.95
IUPAC Name6-iodo-1-oxidoquinolin-1-ium
SMILES[O-][n+]1cccc2cc(I)ccc21
InChIInChI=1S/C9H6INO/c10-8-3-4-9-7(6-8)2-1-5-11(9)12/h1-6H
InChIKeyONQJEAZNIXNUDU-UHFFFAOYSA-N
XLogP2.08
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.06
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 6-iodo-1-oxidoquinolin-1-ium?
The IUPAC name of 6-iodo-1-oxidoquinolin-1-ium (CID 68765523) is 6-iodo-1-oxidoquinolin-1-ium.
What is the SMILES notation for 6-iodo-1-oxidoquinolin-1-ium?
The canonical SMILES for 6-iodo-1-oxidoquinolin-1-ium is [O-][n+]1cccc2cc(I)ccc21.
What is the InChIKey of 6-iodo-1-oxidoquinolin-1-ium?
The InChIKey is ONQJEAZNIXNUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INO/c10-8-3-4-9-7(6-8)2-1-5-11(9)12/h1-6H.
What are the key properties of 6-iodo-1-oxidoquinolin-1-ium?
6-iodo-1-oxidoquinolin-1-ium has a molecular weight of 271.06 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1-oxidoquinolin-1-ium is sourced from PubChem (CID 68765523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).