4-nitro-1-oxidoquinolin-1-ium

C9H6N2O3 — CID 5955

IUPAC4-nitro-1-oxidoquinolin-1-ium
SMILESO=[N+]([O-])c1cc[n+]([O-])c2ccccc12
InChIInChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
InChIKeyYHQDZJICGQWFHK-UHFFFAOYSA-N
MW190.16 g/mol
LogP1.38
Rot. Bonds1

About 4-nitro-1-oxidoquinolin-1-ium

4-nitro-1-oxidoquinolin-1-ium (PubChem CID 5955) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 4-nitro-1-oxidoquinolin-1-ium.

Molecular Properties

Compound Name4-nitro-1-oxidoquinolin-1-ium
PubChem CID5955
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name4-nitro-1-oxidoquinolin-1-ium
SMILESO=[N+]([O-])c1cc[n+]([O-])c2ccccc12
InChIInChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
InChIKeyYHQDZJICGQWFHK-UHFFFAOYSA-N
XLogP1.38
TPSA70.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 4-nitro-1-oxidoquinolin-1-ium?
The IUPAC name of 4-nitro-1-oxidoquinolin-1-ium (CID 5955) is 4-nitro-1-oxidoquinolin-1-ium.
What is the SMILES notation for 4-nitro-1-oxidoquinolin-1-ium?
The canonical SMILES for 4-nitro-1-oxidoquinolin-1-ium is O=[N+]([O-])c1cc[n+]([O-])c2ccccc12.
What is the InChIKey of 4-nitro-1-oxidoquinolin-1-ium?
The InChIKey is YHQDZJICGQWFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H.
What are the key properties of 4-nitro-1-oxidoquinolin-1-ium?
4-nitro-1-oxidoquinolin-1-ium has a molecular weight of 190.16 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-oxidoquinolin-1-ium is sourced from PubChem (CID 5955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).