(2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate

C17H13N3O6 — CID 134046719

IUPAC(2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1OC(=O)c1ccc(-c2nc(C)no2)cc1
InChIInChI=1S/C17H13N3O6/c1-10-18-16(26-19-10)11-3-5-12(6-4-11)17(21)25-15-9-13(20(22)23)7-8-14(15)24-2/h3-9H,1-2H3
InChIKeyMJZWETXLMBZFRK-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.18
Rot. Bonds5

About (2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate

(2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate (PubChem CID 134046719) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
PubChem CID134046719
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC Name(2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1OC(=O)c1ccc(-c2nc(C)no2)cc1
InChIInChI=1S/C17H13N3O6/c1-10-18-16(26-19-10)11-3-5-12(6-4-11)17(21)25-15-9-13(20(22)23)7-8-14(15)24-2/h3-9H,1-2H3
InChIKeyMJZWETXLMBZFRK-UHFFFAOYSA-N
XLogP3.18
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(7-methoxynaphthalen-2-yl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 134047035
(2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate
CID 8908156
(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate
CID 60596786
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 55530941
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 104784413
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 173164870
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
3,4-dimethoxy-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 46266966

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The IUPAC name of (2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate (CID 134046719) is (2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The canonical SMILES for (2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate is COc1ccc([N+](=O)[O-])cc1OC(=O)c1ccc(-c2nc(C)no2)cc1.
What is the InChIKey of (2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The InChIKey is MJZWETXLMBZFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6/c1-10-18-16(26-19-10)11-3-5-12(6-4-11)17(21)25-15-9-13(20(22)23)7-8-14(15)24-2/h3-9H,1-2H3.
What are the key properties of (2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
(2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate has a molecular weight of 355.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate is sourced from PubChem (CID 134046719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).