5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C13H14BrN5O3 — CID 120961519

IUPAC5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(-c2ccc([N+](=O)[O-])cc2Br)n1
InChIInChI=1S/C13H14BrN5O3/c1-18-5-4-15-7-11(18)12-16-13(22-17-12)9-3-2-8(19(20)21)6-10(9)14/h2-3,6,11,15H,4-5,7H2,1H3
InChIKeyDXSOSUFWGMMJSF-UHFFFAOYSA-N
MW368.19 g/mol
LogP1.98
Rot. Bonds3

About 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120961519) has the molecular formula C13H14BrN5O3 and a molecular weight of 368.19 g/mol. Its IUPAC name is 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120961519
Molecular FormulaC13H14BrN5O3
Molecular Weight368.19 g/mol
Exact Mass367.03
IUPAC Name5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(-c2ccc([N+](=O)[O-])cc2Br)n1
InChIInChI=1S/C13H14BrN5O3/c1-18-5-4-15-7-11(18)12-16-13(22-17-12)9-3-2-8(19(20)21)6-10(9)14/h2-3,6,11,15H,4-5,7H2,1H3
InChIKeyDXSOSUFWGMMJSF-UHFFFAOYSA-N
XLogP1.98
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
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

5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961518
5-(2-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960657
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride
CID 120961396
5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957282
5-(4-bromo-2-fluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959492
5-(3-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960185
3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole
CID 120957256
5-(4-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957626
3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 120959377
3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole
CID 120960309
5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957632
3-(1-methylpiperazin-2-yl)-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 120957284

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120961519) is 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is CN1CCNCC1c1noc(-c2ccc([N+](=O)[O-])cc2Br)n1.
What is the InChIKey of 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is DXSOSUFWGMMJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O3/c1-18-5-4-15-7-11(18)12-16-13(22-17-12)9-3-2-8(19(20)21)6-10(9)14/h2-3,6,11,15H,4-5,7H2,1H3.
What are the key properties of 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 368.19 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120961519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).