1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone

C12H9N3O3S — CID 113423395

IUPAC1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(Sc2ncccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O3S/c1-8(16)10-4-3-9(7-11(10)15(17)18)19-12-13-5-2-6-14-12/h2-7H,1H3
InChIKeyIUUONRJBMVVVRI-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.74
Rot. Bonds4

About 1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone

1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone (PubChem CID 113423395) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone
PubChem CID113423395
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(Sc2ncccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O3S/c1-8(16)10-4-3-9(7-11(10)15(17)18)19-12-13-5-2-6-14-12/h2-7H,1H3
InChIKeyIUUONRJBMVVVRI-UHFFFAOYSA-N
XLogP2.74
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrophenyl]ethanone
CID 104529985
1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104529956
1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone
CID 104529957
1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone
CID 104613933
1-(2-nitro-4-pyridin-4-ylphenyl)ethanone
CID 15091336
1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 104613924
5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
CID 61382645
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone
CID 104529552
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid
CID 170879876
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone (CID 113423395) is 1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone is CC(=O)c1ccc(Sc2ncccn2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone?
The InChIKey is IUUONRJBMVVVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c1-8(16)10-4-3-9(7-11(10)15(17)18)19-12-13-5-2-6-14-12/h2-7H,1H3.
What are the key properties of 1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone?
1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone has a molecular weight of 275.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 113423395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).