N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline

C17H16N4O3 — CID 46264878

IUPACN,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
SMILESCc1cccc(-c2noc(-c3ccc(N(C)C)c([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C17H16N4O3/c1-11-5-4-6-12(9-11)16-18-17(24-19-16)13-7-8-14(20(2)3)15(10-13)21(22)23/h4-10H,1-3H3
InChIKeyOMWOCCTUYBYQMU-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.69
Rot. Bonds4

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

N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline (PubChem CID 46264878) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
PubChem CID46264878
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
SMILESCc1cccc(-c2noc(-c3ccc(N(C)C)c([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C17H16N4O3/c1-11-5-4-6-12(9-11)16-18-17(24-19-16)13-7-8-14(20(2)3)15(10-13)21(22)23/h4-10H,1-3H3
InChIKeyOMWOCCTUYBYQMU-UHFFFAOYSA-N
XLogP3.69
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
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

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)-N,N-dimethyl-2-nitroaniline
CID 46265020
5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895313
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
2-methyl-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63850250
3-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 2237693
3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole
CID 46264899
3-methyl-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 75527889
5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 878037
N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8874577
3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole
CID 5301187

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
The IUPAC name of N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline (CID 46264878) is N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline.
What is the SMILES notation for N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
The canonical SMILES for N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline is Cc1cccc(-c2noc(-c3ccc(N(C)C)c([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
The InChIKey is OMWOCCTUYBYQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-11-5-4-6-12(9-11)16-18-17(24-19-16)13-7-8-14(20(2)3)15(10-13)21(22)23/h4-10H,1-3H3.
What are the key properties of N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline?
N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline has a molecular weight of 324.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline is sourced from PubChem (CID 46264878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).