N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline

C21H16N4O3 — CID 71689800

IUPACN-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccccc3)no2)ccc1NCc1ccccc1
InChIInChI=1S/C21H16N4O3/c26-25(27)19-13-17(11-12-18(19)22-14-15-7-3-1-4-8-15)21-23-20(24-28-21)16-9-5-2-6-10-16/h1-13,22H,14H2
InChIKeyZGCUFXLCBHSLBN-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.92
Rot. Bonds6

About N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline

N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 71689800) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound NameN-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID71689800
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC NameN-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccccc3)no2)ccc1NCc1ccccc1
InChIInChI=1S/C21H16N4O3/c26-25(27)19-13-17(11-12-18(19)22-14-15-7-3-1-4-8-15)21-23-20(24-28-21)16-9-5-2-6-10-16/h1-13,22H,14H2
InChIKeyZGCUFXLCBHSLBN-UHFFFAOYSA-N
XLogP4.92
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.92
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-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 71689802
N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 46264912
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline
CID 46264875
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline
CID 46265022
4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 46265007
1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
4-(aminomethyl)-N-benzyl-2-nitroaniline
CID 96664923
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 41168819
2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263709
2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263676
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 86904266

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline (CID 71689800) is N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline is O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)no2)ccc1NCc1ccccc1.
What is the InChIKey of N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is ZGCUFXLCBHSLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c26-25(27)19-13-17(11-12-18(19)22-14-15-7-3-1-4-8-15)21-23-20(24-28-21)16-9-5-2-6-10-16/h1-13,22H,14H2.
What are the key properties of N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline?
N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 372.38 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 71689800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).