5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline

C16H14N4O4 — CID 172677976

IUPAC5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])c(Nc2cccc(-c3noc(C)n3)c2)c1
InChIInChI=1S/C16H14N4O4/c1-10-17-16(19-24-10)11-4-3-5-12(8-11)18-14-9-13(23-2)6-7-15(14)20(21)22/h3-9,18H,1-2H3
InChIKeyLRYBGRKBRMZGDD-UHFFFAOYSA-N
MW326.31 g/mol
LogP3.71
Rot. Bonds5

About 5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline

5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline (PubChem CID 172677976) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline.

Molecular Properties

Compound Name5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline
PubChem CID172677976
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])c(Nc2cccc(-c3noc(C)n3)c2)c1
InChIInChI=1S/C16H14N4O4/c1-10-17-16(19-24-10)11-4-3-5-12(8-11)18-14-9-13(23-2)6-7-15(14)20(21)22/h3-9,18H,1-2H3
InChIKeyLRYBGRKBRMZGDD-UHFFFAOYSA-N
XLogP3.71
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 70086748
5-methoxy-N-(4-methylphenyl)-2-nitroaniline
CID 67365056
3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 15429346
4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile
CID 60503392
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
N-(3-methoxyphenyl)-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide
CID 46365695
N-(3,5-dimethylphenyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 71686712
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-nitro-1H-pyrazole-4-carboxamide
CID 166218803
4-(4-methoxyphenyl)-2-nitro-N-phenylaniline
CID 54070021

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline?
The IUPAC name of 5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline (CID 172677976) is 5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline.
What is the SMILES notation for 5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline?
The canonical SMILES for 5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline is COc1ccc([N+](=O)[O-])c(Nc2cccc(-c3noc(C)n3)c2)c1.
What is the InChIKey of 5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline?
The InChIKey is LRYBGRKBRMZGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-10-17-16(19-24-10)11-4-3-5-12(8-11)18-14-9-13(23-2)6-7-15(14)20(21)22/h3-9,18H,1-2H3.
What are the key properties of 5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline?
5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline has a molecular weight of 326.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline is sourced from PubChem (CID 172677976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).