8-iodo-5-nitro-1-oxidoquinolin-1-ium

C9H5IN2O3 — CID 125496158

IUPAC8-iodo-5-nitro-1-oxidoquinolin-1-ium
SMILESO=[N+]([O-])c1ccc(I)c2c1ccc[n+]2[O-]
InChIInChI=1S/C9H5IN2O3/c10-7-3-4-8(12(14)15)6-2-1-5-11(13)9(6)7/h1-5H
InChIKeyWMOMBQCQKAWURV-UHFFFAOYSA-N
MW316.05 g/mol
LogP1.99
Rot. Bonds1

About 8-iodo-5-nitro-1-oxidoquinolin-1-ium

8-iodo-5-nitro-1-oxidoquinolin-1-ium (PubChem CID 125496158) has the molecular formula C9H5IN2O3 and a molecular weight of 316.05 g/mol. Its IUPAC name is 8-iodo-5-nitro-1-oxidoquinolin-1-ium.

Molecular Properties

Compound Name8-iodo-5-nitro-1-oxidoquinolin-1-ium
PubChem CID125496158
Molecular FormulaC9H5IN2O3
Molecular Weight316.05 g/mol
Exact Mass315.93
IUPAC Name8-iodo-5-nitro-1-oxidoquinolin-1-ium
SMILESO=[N+]([O-])c1ccc(I)c2c1ccc[n+]2[O-]
InChIInChI=1S/C9H5IN2O3/c10-7-3-4-8(12(14)15)6-2-1-5-11(13)9(6)7/h1-5H
InChIKeyWMOMBQCQKAWURV-UHFFFAOYSA-N
XLogP1.99
TPSA70.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.05
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-iodo-5-nitro-1-oxidoquinolin-1-ium?
The IUPAC name of 8-iodo-5-nitro-1-oxidoquinolin-1-ium (CID 125496158) is 8-iodo-5-nitro-1-oxidoquinolin-1-ium.
What is the SMILES notation for 8-iodo-5-nitro-1-oxidoquinolin-1-ium?
The canonical SMILES for 8-iodo-5-nitro-1-oxidoquinolin-1-ium is O=[N+]([O-])c1ccc(I)c2c1ccc[n+]2[O-].
What is the InChIKey of 8-iodo-5-nitro-1-oxidoquinolin-1-ium?
The InChIKey is WMOMBQCQKAWURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5IN2O3/c10-7-3-4-8(12(14)15)6-2-1-5-11(13)9(6)7/h1-5H.
What are the key properties of 8-iodo-5-nitro-1-oxidoquinolin-1-ium?
8-iodo-5-nitro-1-oxidoquinolin-1-ium has a molecular weight of 316.05 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-5-nitro-1-oxidoquinolin-1-ium is sourced from PubChem (CID 125496158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).