1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone

C13H10N2O3 — CID 86680623

IUPAC1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C13H10N2O3/c1-9(16)13-7-4-11(8-14-13)10-2-5-12(6-3-10)15(17)18/h2-8H,1H3
InChIKeyACWJDCIBNFRLMN-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.86
Rot. Bonds3

About 1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone

1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone (PubChem CID 86680623) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone
PubChem CID86680623
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C13H10N2O3/c1-9(16)13-7-4-11(8-14-13)10-2-5-12(6-3-10)15(17)18/h2-8H,1H3
InChIKeyACWJDCIBNFRLMN-UHFFFAOYSA-N
XLogP2.86
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.86
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'}

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Related Compounds

1-(5-phenyl-2-pyridinyl)ethanone
CID 12054301
5-(6-acetyl-3-pyridinyl)pyridine-2-carbonitrile
CID 86680485
2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine
CID 86680625
5-(4-fluorophenyl)-2-(4-nitrophenyl)pyridine
CID 172619087
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
5-(methylamino)-N-(4-nitrophenyl)pyridine-2-carboxamide
CID 104640079
5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine
CID 22416333
1-hydroxy-4-(4-nitrophenyl)pyridin-1-ium
CID 23422057
N-methoxy-N-methyl-5-nitropyridine-2-carboxamide
CID 169122058
2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane
CID 159812704
4-nitrophenol;propan-2-one
CID 18924338
2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid
CID 21408973

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone (CID 86680623) is 1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone is CC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone?
The InChIKey is ACWJDCIBNFRLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c1-9(16)13-7-4-11(8-14-13)10-2-5-12(6-3-10)15(17)18/h2-8H,1H3.
What are the key properties of 1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone?
1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone has a molecular weight of 242.23 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 86680623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).