2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline

C12H14N4O3 — CID 63717386

IUPAC2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline
SMILESCCC(C)c1noc(-c2ccc([N+](=O)[O-])cc2N)n1
InChIInChI=1S/C12H14N4O3/c1-3-7(2)11-14-12(19-15-11)9-5-4-8(16(17)18)6-10(9)13/h4-7H,3,13H2,1-2H3
InChIKeyMSSLZYYWZNTCEB-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.74
Rot. Bonds4

About 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline

2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline (PubChem CID 63717386) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline
PubChem CID63717386
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline
SMILESCCC(C)c1noc(-c2ccc([N+](=O)[O-])cc2N)n1
InChIInChI=1S/C12H14N4O3/c1-3-7(2)11-14-12(19-15-11)9-5-4-8(16(17)18)6-10(9)13/h4-7H,3,13H2,1-2H3
InChIKeyMSSLZYYWZNTCEB-UHFFFAOYSA-N
XLogP2.74
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.74
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

2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 64539820
4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63718145
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
CID 55229981
2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 116702670
2-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62652246
4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline
CID 63717575
1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660638
3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 55229788
2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63719054
2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 61412440
1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104784397
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 64540039

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline?
The IUPAC name of 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline (CID 63717386) is 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline.
What is the SMILES notation for 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline?
The canonical SMILES for 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline is CCC(C)c1noc(-c2ccc([N+](=O)[O-])cc2N)n1.
What is the InChIKey of 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline?
The InChIKey is MSSLZYYWZNTCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-3-7(2)11-14-12(19-15-11)9-5-4-8(16(17)18)6-10(9)13/h4-7H,3,13H2,1-2H3.
What are the key properties of 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline?
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline has a molecular weight of 262.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline is sourced from PubChem (CID 63717386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).