1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone

C12H8N2O5 — CID 166504627

IUPAC1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone
SMILESCC(=O)c1coc(C(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H8N2O5/c1-7(15)10-6-19-12(13-10)11(16)8-2-4-9(5-3-8)14(17)18/h2-6H,1H3
InChIKeyDLYLCCAYBAXGIV-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.02
Rot. Bonds4

About 1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone

1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone (PubChem CID 166504627) has the molecular formula C12H8N2O5 and a molecular weight of 260.21 g/mol. Its IUPAC name is 1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone
PubChem CID166504627
Molecular FormulaC12H8N2O5
Molecular Weight260.21 g/mol
Exact Mass260.04
IUPAC Name1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone
SMILESCC(=O)c1coc(C(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H8N2O5/c1-7(15)10-6-19-12(13-10)11(16)8-2-4-9(5-3-8)14(17)18/h2-6H,1H3
InChIKeyDLYLCCAYBAXGIV-UHFFFAOYSA-N
XLogP2.02
TPSA103.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
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

(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
2-acetyl-1,3-oxazole-4-carboxylic acid
CID 67168521
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
4-nitrobenzoic acid;trimethylsilane
CID 175438853
4-(4-nitrobenzoyl)benzoate
CID 6943506
4-nitro-N-trimethylsilylbenzamide
CID 12726300
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
trimethylsilyl 4-nitrobenzoate
CID 12579305
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone
CID 86680623
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone (CID 166504627) is 1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone is CC(=O)c1coc(C(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone?
The InChIKey is DLYLCCAYBAXGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O5/c1-7(15)10-6-19-12(13-10)11(16)8-2-4-9(5-3-8)14(17)18/h2-6H,1H3.
What are the key properties of 1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone?
1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 260.21 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrobenzoyl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 166504627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).