2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone

C19H15N2O3+ — CID 139731365

IUPAC2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccccc1-c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H15N2O3/c22-19(15-7-2-1-3-8-15)14-20-12-5-4-11-18(20)16-9-6-10-17(13-16)21(23)24/h1-13H,14H2/q+1
InChIKeyBQMLWJJTDSFSAP-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.43
Rot. Bonds5

About 2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone

2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone (PubChem CID 139731365) has the molecular formula C19H15N2O3+ and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
PubChem CID139731365
Molecular FormulaC19H15N2O3+
Molecular Weight319.34 g/mol
Exact Mass319.11
IUPAC Name2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccccc1-c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H15N2O3/c22-19(15-7-2-1-3-8-15)14-20-12-5-4-11-18(20)16-9-6-10-17(13-16)21(23)24/h1-13H,14H2/q+1
InChIKeyBQMLWJJTDSFSAP-UHFFFAOYSA-N
XLogP3.43
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.43
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
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
CID 3520415
2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139730981
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone
CID 139730978
2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
CID 44721774
5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid
CID 174656927
4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine
CID 54458000
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 4035735

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone (CID 139731365) is 2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone is O=C(C[n+]1ccccc1-c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is BQMLWJJTDSFSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N2O3/c22-19(15-7-2-1-3-8-15)14-20-12-5-4-11-18(20)16-9-6-10-17(13-16)21(23)24/h1-13H,14H2/q+1.
What are the key properties of 2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone?
2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 319.34 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 139731365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).