3-methyl-4-nitro-1-oxidoquinolin-1-ium

C10H8N2O3 — CID 26446

IUPAC3-methyl-4-nitro-1-oxidoquinolin-1-ium
SMILESCc1c[n+]([O-])c2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3/c1-7-6-11(13)9-5-3-2-4-8(9)10(7)12(14)15/h2-6H,1H3
InChIKeyDSDCYTGYMIYMDL-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.69
Rot. Bonds1

About 3-methyl-4-nitro-1-oxidoquinolin-1-ium

3-methyl-4-nitro-1-oxidoquinolin-1-ium (PubChem CID 26446) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-oxidoquinolin-1-ium.

Molecular Properties

Compound Name3-methyl-4-nitro-1-oxidoquinolin-1-ium
PubChem CID26446
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name3-methyl-4-nitro-1-oxidoquinolin-1-ium
SMILESCc1c[n+]([O-])c2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3/c1-7-6-11(13)9-5-3-2-4-8(9)10(7)12(14)15/h2-6H,1H3
InChIKeyDSDCYTGYMIYMDL-UHFFFAOYSA-N
XLogP1.69
TPSA70.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.69
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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Related Compounds

4-Nitroquinoline 1-Oxide
CID 5955
Quinoline
CID 7047
6-Methylquinoline
CID 7059
4-Methylquinoline
CID 10285
Nitracrine
CID 20628
8-Nitroquinoline
CID 11830
8-Methylquinoline
CID 11910
5-Nitroisoquinoline
CID 69085
4-(4-Nitrobenzyl)pyridine
CID 14129
5-Aminoquinoline
CID 11911
3-Methylquinoline
CID 11926
5-Nitro-1,10-phenanthroline
CID 72790

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-1-oxidoquinolin-1-ium?
The IUPAC name of 3-methyl-4-nitro-1-oxidoquinolin-1-ium (CID 26446) is 3-methyl-4-nitro-1-oxidoquinolin-1-ium.
What is the SMILES notation for 3-methyl-4-nitro-1-oxidoquinolin-1-ium?
The canonical SMILES for 3-methyl-4-nitro-1-oxidoquinolin-1-ium is Cc1c[n+]([O-])c2ccccc2c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-1-oxidoquinolin-1-ium?
The InChIKey is DSDCYTGYMIYMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-7-6-11(13)9-5-3-2-4-8(9)10(7)12(14)15/h2-6H,1H3.
What are the key properties of 3-methyl-4-nitro-1-oxidoquinolin-1-ium?
3-methyl-4-nitro-1-oxidoquinolin-1-ium has a molecular weight of 204.19 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1-oxidoquinolin-1-ium is sourced from PubChem (CID 26446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).