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

C15H15N2O3+ — CID 3520415

IUPAC2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
SMILESCc1ccc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H15N2O3/c1-11-5-4-8-16(12(11)2)10-15(18)13-6-3-7-14(9-13)17(19)20/h3-9H,10H2,1-2H3/q+1
InChIKeyTUBFFCUGQDSZSN-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.38
Rot. Bonds4

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

2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone (PubChem CID 3520415) has the molecular formula C15H15N2O3+ and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
PubChem CID3520415
Molecular FormulaC15H15N2O3+
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
SMILESCc1ccc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H15N2O3/c1-11-5-4-8-16(12(11)2)10-15(18)13-6-3-7-14(9-13)17(19)20/h3-9H,10H2,1-2H3/q+1
InChIKeyTUBFFCUGQDSZSN-UHFFFAOYSA-N
XLogP2.38
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
CID 3991793
2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
CID 44721774
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731365
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide
CID 135409997
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 170895828
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 5161191
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone
CID 43612405
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone (CID 3520415) is 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone is Cc1ccc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone?
The InChIKey is TUBFFCUGQDSZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N2O3/c1-11-5-4-8-16(12(11)2)10-15(18)13-6-3-7-14(9-13)17(19)20/h3-9H,10H2,1-2H3/q+1.
What are the key properties of 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone?
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone has a molecular weight of 271.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 3520415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).