1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one

C13H9ClN2O4 — CID 80602165

IUPAC1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one
SMILESO=C(Cn1ccc(=O)c([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIInChI=1S/C13H9ClN2O4/c14-10-3-1-2-9(6-10)13(18)8-15-5-4-12(17)11(7-15)16(19)20/h1-7H,8H2
InChIKeyQUCOYEFLTFZPCV-UHFFFAOYSA-N
MW292.68 g/mol
LogP2.29
Rot. Bonds4

About 1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one

1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one (PubChem CID 80602165) has the molecular formula C13H9ClN2O4 and a molecular weight of 292.68 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one
PubChem CID80602165
Molecular FormulaC13H9ClN2O4
Molecular Weight292.68 g/mol
Exact Mass292.03
IUPAC Name1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one
SMILESO=C(Cn1ccc(=O)c([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIInChI=1S/C13H9ClN2O4/c14-10-3-1-2-9(6-10)13(18)8-15-5-4-12(17)11(7-15)16(19)20/h1-7H,8H2
InChIKeyQUCOYEFLTFZPCV-UHFFFAOYSA-N
XLogP2.29
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-chlorophenyl)-2-imidazol-1-ylethanone;nitric acid
CID 117068688
1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one
CID 80611466
3-[(3-nitro-4-oxo-1-pyridinyl)methyl]benzohydrazide
CID 82992768
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-nitropyridin-4-one
CID 80602358
1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone
CID 64640115
2-(2-chloro-6-nitrophenoxy)-1-(3-chlorophenyl)ethanone
CID 103764433
1-[2-(3-chlorophenyl)-2-oxoethyl]-3-ethylimidazol-2-one
CID 80580912
1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
CID 62928037
3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835871
2-(chloroamino)-1-(3-chlorophenyl)ethanone
CID 126496293
6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid
CID 82990548

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one (CID 80602165) is 1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one is O=C(Cn1ccc(=O)c([N+](=O)[O-])c1)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one?
The InChIKey is QUCOYEFLTFZPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4/c14-10-3-1-2-9(6-10)13(18)8-15-5-4-12(17)11(7-15)16(19)20/h1-7H,8H2.
What are the key properties of 1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one?
1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one has a molecular weight of 292.68 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one is sourced from PubChem (CID 80602165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).