1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide

C13H11IN2O3 — CID 2768642

IUPAC1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
SMILESO=C(C[n+]1ccccc1)c1cccc([N+](=O)[O-])c1.[I-]
InChIInChI=1S/C13H11N2O3.HI/c16-13(10-14-7-2-1-3-8-14)11-5-4-6-12(9-11)15(17)18;/h1-9H,10H2;1H/q+1;/p-1
InChIKeyBGQVGLDWQCKJJG-UHFFFAOYSA-M
MW370.15 g/mol
LogP-1.23
Rot. Bonds4

About 1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide

1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide (PubChem CID 2768642) has the molecular formula C13H11IN2O3 and a molecular weight of 370.15 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
PubChem CID2768642
Molecular FormulaC13H11IN2O3
Molecular Weight370.15 g/mol
Exact Mass369.98
IUPAC Name1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
SMILESO=C(C[n+]1ccccc1)c1cccc([N+](=O)[O-])c1.[I-]
InChIInChI=1S/C13H11N2O3.HI/c16-13(10-14-7-2-1-3-8-14)11-5-4-6-12(9-11)15(17)18;/h1-9H,10H2;1H/q+1;/p-1
InChIKeyBGQVGLDWQCKJJG-UHFFFAOYSA-M
XLogP-1.23
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 5-1.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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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Related Compounds

1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 170895828
pyridin-1-ium-1-ylmethyl 3-nitrobenzoate
CID 20560529
2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731365
2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 4619771
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
CID 3991793
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
CID 3520415
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide?
The IUPAC name of 1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide (CID 2768642) is 1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide.
What is the SMILES notation for 1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide?
The canonical SMILES for 1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide is O=C(C[n+]1ccccc1)c1cccc([N+](=O)[O-])c1.[I-].
What is the InChIKey of 1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide?
The InChIKey is BGQVGLDWQCKJJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11N2O3.HI/c16-13(10-14-7-2-1-3-8-14)11-5-4-6-12(9-11)15(17)18;/h1-9H,10H2;1H/q+1;/p-1.
What are the key properties of 1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide?
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide has a molecular weight of 370.15 g/mol, XLogP of -1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide is sourced from PubChem (CID 2768642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).