4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline

C18H18N4O3 — CID 46264875

IUPAC4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline
SMILESCCCNc1ccc(-c2nc(-c3cccc(C)c3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O3/c1-3-9-19-15-8-7-14(11-16(15)22(23)24)18-20-17(21-25-18)13-6-4-5-12(2)10-13/h4-8,10-11,19H,3,9H2,1-2H3
InChIKeyZVBGAMKNFSBSSE-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.44
Rot. Bonds6

About 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline

4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline (PubChem CID 46264875) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline.

Molecular Properties

Compound Name4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline
PubChem CID46264875
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline
SMILESCCCNc1ccc(-c2nc(-c3cccc(C)c3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O3/c1-3-9-19-15-8-7-14(11-16(15)22(23)24)18-20-17(21-25-18)13-6-4-5-12(2)10-13/h4-8,10-11,19H,3,9H2,1-2H3
InChIKeyZVBGAMKNFSBSSE-UHFFFAOYSA-N
XLogP4.44
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 46264878
N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 71689800
N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 46264912
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline
CID 46265022
N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 71689802
5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895313
3-(3-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55095768
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263676
2-methyl-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63850250
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 46265007

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline?
The IUPAC name of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline (CID 46264875) is 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline.
What is the SMILES notation for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline?
The canonical SMILES for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline is CCCNc1ccc(-c2nc(-c3cccc(C)c3)no2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline?
The InChIKey is ZVBGAMKNFSBSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-3-9-19-15-8-7-14(11-16(15)22(23)24)18-20-17(21-25-18)13-6-4-5-12(2)10-13/h4-8,10-11,19H,3,9H2,1-2H3.
What are the key properties of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline?
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline has a molecular weight of 338.37 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline is sourced from PubChem (CID 46264875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).