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

C11H12N4O4 — CID 61412440

IUPAC2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
SMILESCOCCc1noc(-c2cc([N+](=O)[O-])ccc2N)n1
InChIInChI=1S/C11H12N4O4/c1-18-5-4-10-13-11(19-14-10)8-6-7(15(16)17)2-3-9(8)12/h2-3,6H,4-5,12H2,1H3
InChIKeyUNEFTFQXQDDBNP-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.42
Rot. Bonds5

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

2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline (PubChem CID 61412440) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline.

Molecular Properties

Compound Name2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
PubChem CID61412440
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
SMILESCOCCc1noc(-c2cc([N+](=O)[O-])ccc2N)n1
InChIInChI=1S/C11H12N4O4/c1-18-5-4-10-13-11(19-14-10)8-6-7(15(16)17)2-3-9(8)12/h2-3,6H,4-5,12H2,1H3
InChIKeyUNEFTFQXQDDBNP-UHFFFAOYSA-N
XLogP1.42
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.42
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-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 116702670
2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 64539820
3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole
CID 113452634
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 61412594
3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 55151915
1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104784397
3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114002284
N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62344160
4-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 115411779
N-[[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62341381
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 103827457
5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-amine
CID 62793825

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline?
The IUPAC name of 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline (CID 61412440) is 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline.
What is the SMILES notation for 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline?
The canonical SMILES for 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline is COCCc1noc(-c2cc([N+](=O)[O-])ccc2N)n1.
What is the InChIKey of 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline?
The InChIKey is UNEFTFQXQDDBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-18-5-4-10-13-11(19-14-10)8-6-7(15(16)17)2-3-9(8)12/h2-3,6H,4-5,12H2,1H3.
What are the key properties of 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline?
2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline has a molecular weight of 264.24 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline is sourced from PubChem (CID 61412440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).