5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole

C12H8ClN5O3 — CID 33358316

IUPAC5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cn(Cc2noc(-c3ccc(Cl)cc3)n2)cn1
InChIInChI=1S/C12H8ClN5O3/c13-9-3-1-8(2-4-9)12-15-10(16-21-12)5-17-6-11(14-7-17)18(19)20/h1-4,6-7H,5H2
InChIKeyNBEIGXJFRZXWRL-UHFFFAOYSA-N
MW305.68 g/mol
LogP2.54
Rot. Bonds4

About 5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole

5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 33358316) has the molecular formula C12H8ClN5O3 and a molecular weight of 305.68 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID33358316
Molecular FormulaC12H8ClN5O3
Molecular Weight305.68 g/mol
Exact Mass305.03
IUPAC Name5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cn(Cc2noc(-c3ccc(Cl)cc3)n2)cn1
InChIInChI=1S/C12H8ClN5O3/c13-9-3-1-8(2-4-9)12-15-10(16-21-12)5-17-6-11(14-7-17)18(19)20/h1-4,6-7H,5H2
InChIKeyNBEIGXJFRZXWRL-UHFFFAOYSA-N
XLogP2.54
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 52.54
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 5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole (CID 33358316) is 5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole is O=[N+]([O-])c1cn(Cc2noc(-c3ccc(Cl)cc3)n2)cn1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is NBEIGXJFRZXWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O3/c13-9-3-1-8(2-4-9)12-15-10(16-21-12)5-17-6-11(14-7-17)18(19)20/h1-4,6-7H,5H2.
What are the key properties of 5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole?
5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 305.68 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 33358316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).