(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate

C16H10ClN3O5 — CID 7768275

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10ClN3O5/c17-12-7-6-11(8-13(12)20(22)23)16(21)24-9-14-18-15(19-25-14)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyPPTGQOVUNXYCGS-UHFFFAOYSA-N
MW359.73 g/mol
LogP3.66
Rot. Bonds5

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate (PubChem CID 7768275) has the molecular formula C16H10ClN3O5 and a molecular weight of 359.73 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate
PubChem CID7768275
Molecular FormulaC16H10ClN3O5
Molecular Weight359.73 g/mol
Exact Mass359.03
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10ClN3O5/c17-12-7-6-11(8-13(12)20(22)23)16(21)24-9-14-18-15(19-25-14)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyPPTGQOVUNXYCGS-UHFFFAOYSA-N
XLogP3.66
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.73
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate (CID 7768275) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate is O=C(OCc1nc(-c2ccccc2)no1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate?
The InChIKey is PPTGQOVUNXYCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O5/c17-12-7-6-11(8-13(12)20(22)23)16(21)24-9-14-18-15(19-25-14)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate has a molecular weight of 359.73 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7768275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).