4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline

C12H14N4O4 — CID 64540039

IUPAC4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
SMILESCCOC(C)c1noc(-c2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14N4O4/c1-3-19-7(2)11-14-12(20-15-11)8-4-5-9(13)10(6-8)16(17)18/h4-7H,3,13H2,1-2H3
InChIKeyBQUVUCYJKHHATC-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.32
Rot. Bonds5

About 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline

4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline (PubChem CID 64540039) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline.

Molecular Properties

Compound Name4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
PubChem CID64540039
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
SMILESCCOC(C)c1noc(-c2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14N4O4/c1-3-19-7(2)11-14-12(20-15-11)8-4-5-9(13)10(6-8)16(17)18/h4-7H,3,13H2,1-2H3
InChIKeyBQUVUCYJKHHATC-UHFFFAOYSA-N
XLogP2.32
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 64539820
4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 54924496
5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine
CID 116806147
[3-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 64539022
5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112632051
2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116703123
4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116704204
5-(2,3-dihydro-1H-indol-5-yl)-3-(1-ethoxyethyl)-1,2,4-oxadiazole
CID 64539406
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106525481
2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62652246
2-fluoro-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79613731
2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
CID 79530432

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
The IUPAC name of 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline (CID 64540039) is 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline.
What is the SMILES notation for 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
The canonical SMILES for 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline is CCOC(C)c1noc(-c2ccc(N)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
The InChIKey is BQUVUCYJKHHATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-3-19-7(2)11-14-12(20-15-11)8-4-5-9(13)10(6-8)16(17)18/h4-7H,3,13H2,1-2H3.
What are the key properties of 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline has a molecular weight of 278.27 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline is sourced from PubChem (CID 64540039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).