methanesulfonate;1-methyl-7-nitroquinolin-1-ium

C11H12N2O5S — CID 138858078

IUPACmethanesulfonate;1-methyl-7-nitroquinolin-1-ium
SMILESCS(=O)(=O)[O-].C[n+]1cccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H9N2O2.CH4O3S/c1-11-6-2-3-8-4-5-9(12(13)14)7-10(8)11;1-5(2,3)4/h2-7H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRPNOSYNLWCMJGA-UHFFFAOYSA-M
MW284.29 g/mol
LogP0.73
Rot. Bonds1

About methanesulfonate;1-methyl-7-nitroquinolin-1-ium

methanesulfonate;1-methyl-7-nitroquinolin-1-ium (PubChem CID 138858078) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is methanesulfonate;1-methyl-7-nitroquinolin-1-ium.

Molecular Properties

Compound Namemethanesulfonate;1-methyl-7-nitroquinolin-1-ium
PubChem CID138858078
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Namemethanesulfonate;1-methyl-7-nitroquinolin-1-ium
SMILESCS(=O)(=O)[O-].C[n+]1cccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H9N2O2.CH4O3S/c1-11-6-2-3-8-4-5-9(12(13)14)7-10(8)11;1-5(2,3)4/h2-7H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRPNOSYNLWCMJGA-UHFFFAOYSA-M
XLogP0.73
TPSA104.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;1-methyl-7-nitroquinolin-1-ium?
The IUPAC name of methanesulfonate;1-methyl-7-nitroquinolin-1-ium (CID 138858078) is methanesulfonate;1-methyl-7-nitroquinolin-1-ium.
What is the SMILES notation for methanesulfonate;1-methyl-7-nitroquinolin-1-ium?
The canonical SMILES for methanesulfonate;1-methyl-7-nitroquinolin-1-ium is CS(=O)(=O)[O-].C[n+]1cccc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methanesulfonate;1-methyl-7-nitroquinolin-1-ium?
The InChIKey is RPNOSYNLWCMJGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9N2O2.CH4O3S/c1-11-6-2-3-8-4-5-9(12(13)14)7-10(8)11;1-5(2,3)4/h2-7H,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;1-methyl-7-nitroquinolin-1-ium?
methanesulfonate;1-methyl-7-nitroquinolin-1-ium has a molecular weight of 284.29 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;1-methyl-7-nitroquinolin-1-ium is sourced from PubChem (CID 138858078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).