3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole

C16H14N4O4 — CID 8648665

IUPAC3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(COc3cccnc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C16H14N4O4/c1-2-11-5-7-12(8-6-11)15-18-14(24-19-15)10-23-13-4-3-9-17-16(13)20(21)22/h3-9H,2,10H2,1H3
InChIKeyQRUOBBOOORNXPC-UHFFFAOYSA-N
MW326.31 g/mol
LogP3.18
Rot. Bonds6

About 3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole

3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole (PubChem CID 8648665) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole
PubChem CID8648665
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(COc3cccnc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C16H14N4O4/c1-2-11-5-7-12(8-6-11)15-18-14(24-19-15)10-23-13-4-3-9-17-16(13)20(21)22/h3-9H,2,10H2,1H3
InChIKeyQRUOBBOOORNXPC-UHFFFAOYSA-N
XLogP3.18
TPSA104.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
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

3-(4-fluorophenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole
CID 40676082
5-[(4-ethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 806936
3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate
CID 139086057
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
5-[(2,4-dimethylphenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 876326
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 19657964
2-(4-methoxyphenyl)-4-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole
CID 8648428
4-[(2-nitro-3-pyridinyl)oxymethyl]benzamide
CID 27351276
3-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid
CID 75511310
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-fluorophenoxy)acetate
CID 8601377
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029327

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole (CID 8648665) is 3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole is CCc1ccc(-c2noc(COc3cccnc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole?
The InChIKey is QRUOBBOOORNXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-2-11-5-7-12(8-6-11)15-18-14(24-19-15)10-23-13-4-3-9-17-16(13)20(21)22/h3-9H,2,10H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole?
3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole has a molecular weight of 326.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 8648665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).