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

C13H15BrClN5O3 — CID 120961518

IUPAC5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2ccc([N+](=O)[O-])cc2Br)n1.Cl
InChIInChI=1S/C13H14BrN5O3.ClH/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;1H
InChIKeyNUVXZWRAPNRCKS-UHFFFAOYSA-N
MW404.65 g/mol
LogP2.41
Rot. Bonds3

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

5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120961518) has the molecular formula C13H15BrClN5O3 and a molecular weight of 404.65 g/mol. Its IUPAC name is 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120961518
Molecular FormulaC13H15BrClN5O3
Molecular Weight404.65 g/mol
Exact Mass403.00
IUPAC Name5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2ccc([N+](=O)[O-])cc2Br)n1.Cl
InChIInChI=1S/C13H14BrN5O3.ClH/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;1H
InChIKeyNUVXZWRAPNRCKS-UHFFFAOYSA-N
XLogP2.41
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.65
LogP ≤ 52.41
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
CID 120961519
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-fluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959492
5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957282
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
5-(2,3-difluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956485
N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride
CID 120959628
5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961654

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120961518) is 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is CN1CCNCC1c1noc(-c2ccc([N+](=O)[O-])cc2Br)n1.Cl.
What is the InChIKey of 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is NUVXZWRAPNRCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O3.ClH/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;1H.
What are the key properties of 5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 404.65 g/mol, XLogP of 2.41, 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;hydrochloride is sourced from PubChem (CID 120961518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).