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

C12H14N4O4 — CID 64539820

IUPAC2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
SMILESCCOC(C)c1noc(-c2cc([N+](=O)[O-])ccc2N)n1
InChIInChI=1S/C12H14N4O4/c1-3-19-7(2)11-14-12(20-15-11)9-6-8(16(17)18)4-5-10(9)13/h4-7H,3,13H2,1-2H3
InChIKeySQTJGNORCWWUQM-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.32
Rot. Bonds5

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

2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline (PubChem CID 64539820) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline.

Molecular Properties

Compound Name2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
PubChem CID64539820
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
SMILESCCOC(C)c1noc(-c2cc([N+](=O)[O-])ccc2N)n1
InChIInChI=1S/C12H14N4O4/c1-3-19-7(2)11-14-12(20-15-11)9-6-8(16(17)18)4-5-10(9)13/h4-7H,3,13H2,1-2H3
InChIKeySQTJGNORCWWUQM-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

5-(3-Nitrophenyl)-3-propyl-1,2,4-oxadiazole
CID 4212612
2-(3-Methyl-1,2,4-oxadiazol-5-yl)aniline
CID 12676682
5-(3-Ethyl-1,2,4-oxadiazol-5-yl)-2-methylaniline
CID 28106985
2-Methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 29293150
2-[5-(2-Aminophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 172468998
3-Methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 12676678
2-(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)aniline
CID 19013331
2-[3-(3-Nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 2797831
3-Methyl-5-(2-nitrophenyl)-1,2,4-oxadiazole
CID 12676679
N-[2-fluoro-5-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 71858172
N-[3-[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)phenyl]acetamide
CID 97600372
5-Fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 19962141

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline?
The IUPAC name of 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline (CID 64539820) is 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline.
What is the SMILES notation for 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline?
The canonical SMILES for 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline is CCOC(C)c1noc(-c2cc([N+](=O)[O-])ccc2N)n1.
What is the InChIKey of 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline?
The InChIKey is SQTJGNORCWWUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-3-19-7(2)11-14-12(20-15-11)9-6-8(16(17)18)4-5-10(9)13/h4-7H,3,13H2,1-2H3.
What are the key properties of 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline?
2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-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 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline is sourced from PubChem (CID 64539820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).