6-methyl-5-nitro-2-oxidoisoquinolin-2-ium

C10H8N2O3 — CID 67341016

IUPAC6-methyl-5-nitro-2-oxidoisoquinolin-2-ium
SMILESCc1ccc2c[n+]([O-])ccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3/c1-7-2-3-8-6-11(13)5-4-9(8)10(7)12(14)15/h2-6H,1H3
InChIKeySJCNLOPXPBCMGQ-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.69
Rot. Bonds1

About 6-methyl-5-nitro-2-oxidoisoquinolin-2-ium

6-methyl-5-nitro-2-oxidoisoquinolin-2-ium (PubChem CID 67341016) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is 6-methyl-5-nitro-2-oxidoisoquinolin-2-ium.

Molecular Properties

Compound Name6-methyl-5-nitro-2-oxidoisoquinolin-2-ium
PubChem CID67341016
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name6-methyl-5-nitro-2-oxidoisoquinolin-2-ium
SMILESCc1ccc2c[n+]([O-])ccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3/c1-7-2-3-8-6-11(13)5-4-9(8)10(7)12(14)15/h2-6H,1H3
InChIKeySJCNLOPXPBCMGQ-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': '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 6-methyl-5-nitro-2-oxidoisoquinolin-2-ium?
The IUPAC name of 6-methyl-5-nitro-2-oxidoisoquinolin-2-ium (CID 67341016) is 6-methyl-5-nitro-2-oxidoisoquinolin-2-ium.
What is the SMILES notation for 6-methyl-5-nitro-2-oxidoisoquinolin-2-ium?
The canonical SMILES for 6-methyl-5-nitro-2-oxidoisoquinolin-2-ium is Cc1ccc2c[n+]([O-])ccc2c1[N+](=O)[O-].
What is the InChIKey of 6-methyl-5-nitro-2-oxidoisoquinolin-2-ium?
The InChIKey is SJCNLOPXPBCMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-7-2-3-8-6-11(13)5-4-9(8)10(7)12(14)15/h2-6H,1H3.
What are the key properties of 6-methyl-5-nitro-2-oxidoisoquinolin-2-ium?
6-methyl-5-nitro-2-oxidoisoquinolin-2-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 6-methyl-5-nitro-2-oxidoisoquinolin-2-ium is sourced from PubChem (CID 67341016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).