1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one

C14H15N3O4 — CID 80579322

IUPAC1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one
SMILESCCCn1ccn(CC(=O)c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C14H15N3O4/c1-2-6-15-7-8-16(14(15)19)10-13(18)11-4-3-5-12(9-11)17(20)21/h3-5,7-9H,2,6,10H2,1H3
InChIKeyTVRVMSGNZNBCQN-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.85
Rot. Bonds6

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

1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one (PubChem CID 80579322) 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-propylimidazol-2-one.

Molecular Properties

Compound Name1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one
PubChem CID80579322
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one
SMILESCCCn1ccn(CC(=O)c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C14H15N3O4/c1-2-6-15-7-8-16(14(15)19)10-13(18)11-4-3-5-12(9-11)17(20)21/h3-5,7-9H,2,6,10H2,1H3
InChIKeyTVRVMSGNZNBCQN-UHFFFAOYSA-N
XLogP1.85
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.85
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-propan-2-ylimidazol-2-one
CID 80580193
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
1-(3-nitrophenyl)hexan-1-one
CID 12026868
3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one
CID 114509699
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one
CID 66310403
1-(3-nitrophenyl)-2-pentylsulfanylethanone
CID 107752547
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
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one?
The IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one (CID 80579322) is 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one.
What is the SMILES notation for 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one?
The canonical SMILES for 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one is CCCn1ccn(CC(=O)c2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one?
The InChIKey is TVRVMSGNZNBCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-2-6-15-7-8-16(14(15)19)10-13(18)11-4-3-5-12(9-11)17(20)21/h3-5,7-9H,2,6,10H2,1H3.
What are the key properties of 1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one?
1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one has a molecular weight of 289.29 g/mol, XLogP of 1.85, 6 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-propylimidazol-2-one is sourced from PubChem (CID 80579322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).