1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone

C17H13N2O3+ — CID 3991793

IUPAC1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
SMILESO=C(C[n+]1cccc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N2O3/c20-17(14-6-3-8-15(11-14)19(21)22)12-18-10-4-7-13-5-1-2-9-16(13)18/h1-11H,12H2/q+1
InChIKeyYJSFYRAAFFFXSY-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.92
Rot. Bonds4

About 1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone

1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone (PubChem CID 3991793) has the molecular formula C17H13N2O3+ and a molecular weight of 293.30 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
PubChem CID3991793
Molecular FormulaC17H13N2O3+
Molecular Weight293.30 g/mol
Exact Mass293.09
IUPAC Name1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
SMILESO=C(C[n+]1cccc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N2O3/c20-17(14-6-3-8-15(11-14)19(21)22)12-18-10-4-7-13-5-1-2-9-16(13)18/h1-11H,12H2/q+1
InChIKeyYJSFYRAAFFFXSY-UHFFFAOYSA-N
XLogP2.92
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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

2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
CID 44721774
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
CID 3520415
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731365
2,4-dinitro-N-[(Z)-[1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethylidene]amino]aniline;hydrobromide
CID 126960733
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone
CID 4204644
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
N-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]benzamide
CID 3888484

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone (CID 3991793) is 1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone is O=C(C[n+]1cccc2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone?
The InChIKey is YJSFYRAAFFFXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2O3/c20-17(14-6-3-8-15(11-14)19(21)22)12-18-10-4-7-13-5-1-2-9-16(13)18/h1-11H,12H2/q+1.
What are the key properties of 1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone?
1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone has a molecular weight of 293.30 g/mol, XLogP of 2.92, 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-quinolin-1-ium-1-ylethanone is sourced from PubChem (CID 3991793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).