1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one

C14H15N3O4 — CID 80580193

IUPAC1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(CC(=O)c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C14H15N3O4/c1-10(2)16-7-6-15(14(16)19)9-13(18)11-4-3-5-12(8-11)17(20)21/h3-8,10H,9H2,1-2H3
InChIKeyJLODZJQRTAPVOO-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.02
Rot. Bonds5

About 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one

1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one (PubChem CID 80580193) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one
PubChem CID80580193
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(CC(=O)c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C14H15N3O4/c1-10(2)16-7-6-15(14(16)19)9-13(18)11-4-3-5-12(8-11)17(20)21/h3-8,10H,9H2,1-2H3
InChIKeyJLODZJQRTAPVOO-UHFFFAOYSA-N
XLogP2.02
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.02
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-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80579322
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one
CID 66310403
1-[2-(2-methylphenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one
CID 80581489
1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62023816
2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
CID 44723838
2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
CID 2828882
1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile
CID 115944797
1-(3-nitrophenyl)hexan-1-one
CID 12026868
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one
CID 114509699

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one (CID 80580193) is 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one is CC(C)n1ccn(CC(=O)c2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one?
The InChIKey is JLODZJQRTAPVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-10(2)16-7-6-15(14(16)19)9-13(18)11-4-3-5-12(8-11)17(20)21/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one?
1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one has a molecular weight of 289.29 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 80580193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).