1,2,3-trimethyl-4-nitropyridin-1-ium

C8H11N2O2+ — CID 54361617

IUPAC1,2,3-trimethyl-4-nitropyridin-1-ium
SMILESCc1c([N+](=O)[O-])cc[n+](C)c1C
InChIInChI=1S/C8H11N2O2/c1-6-7(2)9(3)5-4-8(6)10(11)12/h4-5H,1-3H3/q+1
InChIKeyUMXDQUQBMGSNQJ-UHFFFAOYSA-N
MW167.19 g/mol
LogP1.04
Rot. Bonds1

About 1,2,3-trimethyl-4-nitropyridin-1-ium

1,2,3-trimethyl-4-nitropyridin-1-ium (PubChem CID 54361617) has the molecular formula C8H11N2O2+ and a molecular weight of 167.19 g/mol. Its IUPAC name is 1,2,3-trimethyl-4-nitropyridin-1-ium.

Molecular Properties

Compound Name1,2,3-trimethyl-4-nitropyridin-1-ium
PubChem CID54361617
Molecular FormulaC8H11N2O2+
Molecular Weight167.19 g/mol
Exact Mass167.08
IUPAC Name1,2,3-trimethyl-4-nitropyridin-1-ium
SMILESCc1c([N+](=O)[O-])cc[n+](C)c1C
InChIInChI=1S/C8H11N2O2/c1-6-7(2)9(3)5-4-8(6)10(11)12/h4-5H,1-3H3/q+1
InChIKeyUMXDQUQBMGSNQJ-UHFFFAOYSA-N
XLogP1.04
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1,2,3-trimethyl-4-nitropyridin-1-ium?
The IUPAC name of 1,2,3-trimethyl-4-nitropyridin-1-ium (CID 54361617) is 1,2,3-trimethyl-4-nitropyridin-1-ium.
What is the SMILES notation for 1,2,3-trimethyl-4-nitropyridin-1-ium?
The canonical SMILES for 1,2,3-trimethyl-4-nitropyridin-1-ium is Cc1c([N+](=O)[O-])cc[n+](C)c1C.
What is the InChIKey of 1,2,3-trimethyl-4-nitropyridin-1-ium?
The InChIKey is UMXDQUQBMGSNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N2O2/c1-6-7(2)9(3)5-4-8(6)10(11)12/h4-5H,1-3H3/q+1.
What are the key properties of 1,2,3-trimethyl-4-nitropyridin-1-ium?
1,2,3-trimethyl-4-nitropyridin-1-ium has a molecular weight of 167.19 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-4-nitropyridin-1-ium is sourced from PubChem (CID 54361617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).