2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone

C16H17N2O4+ — CID 3110599

IUPAC2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2cccc(C)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N2O4/c1-11-5-4-8-17(12(11)2)10-15(19)13-6-7-16(22-3)14(9-13)18(20)21/h4-9H,10H2,1-3H3/q+1
InChIKeyOTDNKKYZMLOZOH-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.39
Rot. Bonds5

About 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone

2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone (PubChem CID 3110599) has the molecular formula C16H17N2O4+ and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone
PubChem CID3110599
Molecular FormulaC16H17N2O4+
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2cccc(C)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N2O4/c1-11-5-4-8-17(12(11)2)10-15(19)13-6-7-16(22-3)14(9-13)18(20)21/h4-9H,10H2,1-3H3/q+1
InChIKeyOTDNKKYZMLOZOH-UHFFFAOYSA-N
XLogP2.39
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone?
The IUPAC name of 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone (CID 3110599) is 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone?
The canonical SMILES for 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone is COc1ccc(C(=O)C[n+]2cccc(C)c2C)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone?
The InChIKey is OTDNKKYZMLOZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O4/c1-11-5-4-8-17(12(11)2)10-15(19)13-6-7-16(22-3)14(9-13)18(20)21/h4-9H,10H2,1-3H3/q+1.
What are the key properties of 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone?
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone has a molecular weight of 301.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxy-3-nitrophenyl)ethanone is sourced from PubChem (CID 3110599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).