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

C13H16N4O4 — CID 116702670

IUPAC2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
SMILESCCCC(OC)c1noc(-c2cc([N+](=O)[O-])ccc2N)n1
InChIInChI=1S/C13H16N4O4/c1-3-4-11(20-2)12-15-13(21-16-12)9-7-8(17(18)19)5-6-10(9)14/h5-7,11H,3-4,14H2,1-2H3
InChIKeyFVGGLHXXWPQCCS-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.71
Rot. Bonds6

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

2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline (PubChem CID 116702670) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline.

Molecular Properties

Compound Name2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
PubChem CID116702670
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
SMILESCCCC(OC)c1noc(-c2cc([N+](=O)[O-])ccc2N)n1
InChIInChI=1S/C13H16N4O4/c1-3-4-11(20-2)12-15-13(21-16-12)9-7-8(17(18)19)5-6-10(9)14/h5-7,11H,3-4,14H2,1-2H3
InChIKeyFVGGLHXXWPQCCS-UHFFFAOYSA-N
XLogP2.71
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.71
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
5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702480
5-ethyl-3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 116702712
2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 61412440
2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 116702518
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline
CID 63717386
4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 116702488
2-chloro-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702452
5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811752
2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile
CID 106527278
4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136983312
1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660638

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline?
The IUPAC name of 2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline (CID 116702670) is 2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline.
What is the SMILES notation for 2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline?
The canonical SMILES for 2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline is CCCC(OC)c1noc(-c2cc([N+](=O)[O-])ccc2N)n1.
What is the InChIKey of 2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline?
The InChIKey is FVGGLHXXWPQCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-3-4-11(20-2)12-15-13(21-16-12)9-7-8(17(18)19)5-6-10(9)14/h5-7,11H,3-4,14H2,1-2H3.
What are the key properties of 2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline?
2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline has a molecular weight of 292.30 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline is sourced from PubChem (CID 116702670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).