1-(2-nitro-4-pyridin-4-ylphenyl)ethanone

C13H10N2O3 — CID 15091336

IUPAC1-(2-nitro-4-pyridin-4-ylphenyl)ethanone
SMILESCC(=O)c1ccc(-c2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O3/c1-9(16)12-3-2-11(8-13(12)15(17)18)10-4-6-14-7-5-10/h2-8H,1H3
InChIKeyBGYDROGDJGDFGO-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.86
Rot. Bonds3

About 1-(2-nitro-4-pyridin-4-ylphenyl)ethanone

1-(2-nitro-4-pyridin-4-ylphenyl)ethanone (PubChem CID 15091336) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1-(2-nitro-4-pyridin-4-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-nitro-4-pyridin-4-ylphenyl)ethanone
PubChem CID15091336
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name1-(2-nitro-4-pyridin-4-ylphenyl)ethanone
SMILESCC(=O)c1ccc(-c2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O3/c1-9(16)12-3-2-11(8-13(12)15(17)18)10-4-6-14-7-5-10/h2-8H,1H3
InChIKeyBGYDROGDJGDFGO-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

4-(4-tert-butyl-3-nitrophenyl)pyridine
CID 141338733
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone
CID 113423395
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
1-[4-(3,5-dimethylphenoxy)-2-nitrophenyl]ethanone
CID 104529805
4-[3-nitro-4-(trifluoromethoxy)phenyl]pyridine
CID 46317127
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone
CID 104529957
1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone
CID 104529985
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
1-[3-(4-hydroxy-3-nitrophenyl)phenyl]ethanone
CID 53221641

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-4-pyridin-4-ylphenyl)ethanone?
The IUPAC name of 1-(2-nitro-4-pyridin-4-ylphenyl)ethanone (CID 15091336) is 1-(2-nitro-4-pyridin-4-ylphenyl)ethanone.
What is the SMILES notation for 1-(2-nitro-4-pyridin-4-ylphenyl)ethanone?
The canonical SMILES for 1-(2-nitro-4-pyridin-4-ylphenyl)ethanone is CC(=O)c1ccc(-c2ccncc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitro-4-pyridin-4-ylphenyl)ethanone?
The InChIKey is BGYDROGDJGDFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c1-9(16)12-3-2-11(8-13(12)15(17)18)10-4-6-14-7-5-10/h2-8H,1H3.
What are the key properties of 1-(2-nitro-4-pyridin-4-ylphenyl)ethanone?
1-(2-nitro-4-pyridin-4-ylphenyl)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-(2-nitro-4-pyridin-4-ylphenyl)ethanone is sourced from PubChem (CID 15091336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).