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

C15H11N3O4 — CID 5123449

IUPAC2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(OCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C15H11N3O4/c19-18(20)12-7-4-8-13(9-12)21-10-14-16-17-15(22-14)11-5-2-1-3-6-11/h1-9H,10H2
InChIKeySVXDCNUXHUXQKG-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.22
Rot. Bonds5

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

2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 5123449) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID5123449
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(OCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C15H11N3O4/c19-18(20)12-7-4-8-13(9-12)21-10-14-16-17-15(22-14)11-5-2-1-3-6-11/h1-9H,10H2
InChIKeySVXDCNUXHUXQKG-UHFFFAOYSA-N
XLogP3.22
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.22
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

2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 2397376
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327522
S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
CID 56968609
2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 7680960
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
CID 7769865
2-[(3-nitrophenoxy)methyl]-6-phenylpyridine
CID 14479979
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 13004923
2-[(4-bromophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 18859382
1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1265035
N-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 47011158
2-[(3-ethoxyphenoxy)methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 110655825

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole (CID 5123449) is 2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole is O=[N+]([O-])c1cccc(OCc2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of 2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is SVXDCNUXHUXQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c19-18(20)12-7-4-8-13(9-12)21-10-14-16-17-15(22-14)11-5-2-1-3-6-11/h1-9H,10H2.
What are the key properties of 2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole?
2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 297.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 5123449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).