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

C12H14N4O3 — CID 54924496

IUPAC4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
SMILESCC(C)Cc1noc(-c2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14N4O3/c1-7(2)5-11-14-12(19-15-11)8-3-4-9(13)10(6-8)16(17)18/h3-4,6-7H,5,13H2,1-2H3
InChIKeyQVBRHTDSSWXJAM-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.43
Rot. Bonds4

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

4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline (PubChem CID 54924496) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline.

Molecular Properties

Compound Name4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
PubChem CID54924496
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
SMILESCC(C)Cc1noc(-c2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14N4O3/c1-7(2)5-11-14-12(19-15-11)8-3-4-9(13)10(6-8)16(17)18/h3-4,6-7H,5,13H2,1-2H3
InChIKeyQVBRHTDSSWXJAM-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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

4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 64540039
5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine
CID 116806147
4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline
CID 62722151
5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112632051
5-(4-chloro-3-nitrophenyl)-3-ethyl-1,2,4-oxadiazole
CID 23010472
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline
CID 46265020
1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867542
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride
CID 120866008
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride
CID 120961396
[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324976
5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole
CID 46265033

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
The IUPAC name of 4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline (CID 54924496) is 4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline.
What is the SMILES notation for 4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
The canonical SMILES for 4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline is CC(C)Cc1noc(-c2ccc(N)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
The InChIKey is QVBRHTDSSWXJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-7(2)5-11-14-12(19-15-11)8-3-4-9(13)10(6-8)16(17)18/h3-4,6-7H,5,13H2,1-2H3.
What are the key properties of 4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline has a molecular weight of 262.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline is sourced from PubChem (CID 54924496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).