1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone

C12H11N3O4 — CID 134129151

IUPAC1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone
SMILESCc1noc(CC(=O)c2ccccc2N)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-7-12(15(17)18)11(19-14-7)6-10(16)8-4-2-3-5-9(8)13/h2-5H,6,13H2,1H3
InChIKeyAYKGXSGOJXFHIR-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.90
Rot. Bonds4

About 1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone

1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone (PubChem CID 134129151) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone
PubChem CID134129151
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone
SMILESCc1noc(CC(=O)c2ccccc2N)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-7-12(15(17)18)11(19-14-7)6-10(16)8-4-2-3-5-9(8)13/h2-5H,6,13H2,1H3
InChIKeyAYKGXSGOJXFHIR-UHFFFAOYSA-N
XLogP1.90
TPSA112.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminophenyl)-2-(2-methylphenyl)ethanone
CID 64832569
2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid
CID 83886237
2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid
CID 5223947
1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one
CID 16755602
1-(2-aminophenyl)-3-trimethylsilylpropan-1-one;hydrochloride
CID 86718836
1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one
CID 170836479
3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole
CID 134942360
2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propan-1-amine
CID 83880458
2-(3-methyl-4-nitro-1,2-oxazol-5-yl)phenol
CID 135818846
ethyl 2-acetyl-3-(2-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)butanoate
CID 11610913
3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 115548682
3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one
CID 11235473

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone?
The IUPAC name of 1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone (CID 134129151) is 1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone.
What is the SMILES notation for 1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone?
The canonical SMILES for 1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone is Cc1noc(CC(=O)c2ccccc2N)c1[N+](=O)[O-].
What is the InChIKey of 1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone?
The InChIKey is AYKGXSGOJXFHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7-12(15(17)18)11(19-14-7)6-10(16)8-4-2-3-5-9(8)13/h2-5H,6,13H2,1H3.
What are the key properties of 1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone?
1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone has a molecular weight of 261.24 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethanone is sourced from PubChem (CID 134129151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).