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

C17H13N3O5 — CID 99821157

IUPAC(3-nitrophenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESCc1nnc(-c2ccccc2C(=O)OCc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C17H13N3O5/c1-11-18-19-16(25-11)14-7-2-3-8-15(14)17(21)24-10-12-5-4-6-13(9-12)20(22)23/h2-9H,10H2,1H3
InChIKeyJINOBUMHTQVVLC-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.31
Rot. Bonds5

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

(3-nitrophenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 99821157) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
PubChem CID99821157
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name(3-nitrophenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESCc1nnc(-c2ccccc2C(=O)OCc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C17H13N3O5/c1-11-18-19-16(25-11)14-7-2-3-8-15(14)17(21)24-10-12-5-4-6-13(9-12)20(22)23/h2-9H,10H2,1H3
InChIKeyJINOBUMHTQVVLC-UHFFFAOYSA-N
XLogP3.31
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.31
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

(4-fluoro-3-methoxyphenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
CID 75500466
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
imidazo[1,2-a]pyridin-2-ylmethyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
CID 75500455
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
(3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 126185506
ethyl 2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 54008795
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of (3-nitrophenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate (CID 99821157) is (3-nitrophenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for (3-nitrophenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate is Cc1nnc(-c2ccccc2C(=O)OCc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of (3-nitrophenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is JINOBUMHTQVVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-11-18-19-16(25-11)14-7-2-3-8-15(14)17(21)24-10-12-5-4-6-13(9-12)20(22)23/h2-9H,10H2,1H3.
What are the key properties of (3-nitrophenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate?
(3-nitrophenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 339.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 99821157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).