3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole

C16H13N3O4 — CID 19657964

IUPAC3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(COc3ccccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C16H13N3O4/c1-11-5-4-6-12(9-11)16-17-15(23-18-16)10-22-14-8-3-2-7-13(14)19(20)21/h2-9H,10H2,1H3
InChIKeyWYWNRBNFNMBYOL-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.53
Rot. Bonds5

About 3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole

3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 19657964) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
PubChem CID19657964
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(COc3ccccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C16H13N3O4/c1-11-5-4-6-12(9-11)16-17-15(23-18-16)10-22-14-8-3-2-7-13(14)19(20)21/h2-9H,10H2,1H3
InChIKeyWYWNRBNFNMBYOL-UHFFFAOYSA-N
XLogP3.53
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.53
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

3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 9013448
5-[(2-chlorophenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 973552
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 30029122
3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole
CID 60586193
5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 36632101
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)propanamide
CID 3485886
5-[(2,4-dimethylphenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 876326
5-[(3,4-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 807858
5-[(4-methoxy-2-nitrophenoxy)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9354278
N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8874577
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2941435
5-[(4-ethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895405

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole (CID 19657964) is 3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole is Cc1cccc(-c2noc(COc3ccccc3[N+](=O)[O-])n2)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is WYWNRBNFNMBYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-11-5-4-6-12(9-11)16-17-15(23-18-16)10-22-14-8-3-2-7-13(14)19(20)21/h2-9H,10H2,1H3.
What are the key properties of 3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 311.30 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 19657964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).