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

C16H13N3O5 — CID 7680960

IUPAC2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc(OCc2nnc(-c3ccccc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O5/c1-22-12-7-8-14(13(9-12)19(20)21)23-10-15-17-18-16(24-15)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyRESUVQQCHRWAHP-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.23
Rot. Bonds6

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

2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 7680960) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID7680960
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc(OCc2nnc(-c3ccccc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O5/c1-22-12-7-8-14(13(9-12)19(20)21)23-10-15-17-18-16(24-15)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyRESUVQQCHRWAHP-UHFFFAOYSA-N
XLogP3.23
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.23
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

2-[(4-methoxy-2-nitrophenoxy)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 26035873
2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7434113
2-(4-methoxy-3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 17359287
2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 5123449
2-[(2-bromophenoxy)methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 110655809
2-[(2-ethoxyphenoxy)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 110655871
5-[(4-methoxy-2-nitrophenoxy)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9354278
4-[(4-methoxy-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24666676
2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 2397376
2-(3,4-dimethoxyphenyl)-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 17384873
4-methoxy-3-nitro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylbenzamide
CID 26071614
5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 35499288

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole (CID 7680960) is 2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole is COc1ccc(OCc2nnc(-c3ccccc3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is RESUVQQCHRWAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-22-12-7-8-14(13(9-12)19(20)21)23-10-15-17-18-16(24-15)11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole?
2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 327.30 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 7680960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).