3-methoxy-1-methyl-5-nitroquinolin-1-ium

C11H11N2O3+ — CID 59216595

IUPAC3-methoxy-1-methyl-5-nitroquinolin-1-ium
SMILESCOc1cc2c([N+](=O)[O-])cccc2[n+](C)c1
InChIInChI=1S/C11H11N2O3/c1-12-7-8(16-2)6-9-10(12)4-3-5-11(9)13(14)15/h3-7H,1-2H3/q+1
InChIKeyXRGCRNGSYYOYBG-UHFFFAOYSA-N
MW219.22 g/mol
LogP1.58
Rot. Bonds2

About 3-methoxy-1-methyl-5-nitroquinolin-1-ium

3-methoxy-1-methyl-5-nitroquinolin-1-ium (PubChem CID 59216595) has the molecular formula C11H11N2O3+ and a molecular weight of 219.22 g/mol. Its IUPAC name is 3-methoxy-1-methyl-5-nitroquinolin-1-ium.

Molecular Properties

Compound Name3-methoxy-1-methyl-5-nitroquinolin-1-ium
PubChem CID59216595
Molecular FormulaC11H11N2O3+
Molecular Weight219.22 g/mol
Exact Mass219.08
IUPAC Name3-methoxy-1-methyl-5-nitroquinolin-1-ium
SMILESCOc1cc2c([N+](=O)[O-])cccc2[n+](C)c1
InChIInChI=1S/C11H11N2O3/c1-12-7-8(16-2)6-9-10(12)4-3-5-11(9)13(14)15/h3-7H,1-2H3/q+1
InChIKeyXRGCRNGSYYOYBG-UHFFFAOYSA-N
XLogP1.58
TPSA56.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 3-methoxy-1-methyl-5-nitroquinolin-1-ium?
The IUPAC name of 3-methoxy-1-methyl-5-nitroquinolin-1-ium (CID 59216595) is 3-methoxy-1-methyl-5-nitroquinolin-1-ium.
What is the SMILES notation for 3-methoxy-1-methyl-5-nitroquinolin-1-ium?
The canonical SMILES for 3-methoxy-1-methyl-5-nitroquinolin-1-ium is COc1cc2c([N+](=O)[O-])cccc2[n+](C)c1.
What is the InChIKey of 3-methoxy-1-methyl-5-nitroquinolin-1-ium?
The InChIKey is XRGCRNGSYYOYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2O3/c1-12-7-8(16-2)6-9-10(12)4-3-5-11(9)13(14)15/h3-7H,1-2H3/q+1.
What are the key properties of 3-methoxy-1-methyl-5-nitroquinolin-1-ium?
3-methoxy-1-methyl-5-nitroquinolin-1-ium has a molecular weight of 219.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-5-nitroquinolin-1-ium is sourced from PubChem (CID 59216595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).