4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride

C13H17ClN6O3 — CID 120961396

IUPAC4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride
SMILESCN1CCNCC1c1noc(-c2ccc(N)c([N+](=O)[O-])c2)n1.Cl
InChIInChI=1S/C13H16N6O3.ClH/c1-18-5-4-15-7-11(18)12-16-13(22-17-12)8-2-3-9(14)10(6-8)19(20)21;/h2-3,6,11,15H,4-5,7,14H2,1H3;1H
InChIKeyXAAIOGGYYNCRHZ-UHFFFAOYSA-N
MW340.77 g/mol
LogP1.22
Rot. Bonds3

About 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride

4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride (PubChem CID 120961396) has the molecular formula C13H17ClN6O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride.

Molecular Properties

Compound Name4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride
PubChem CID120961396
Molecular FormulaC13H17ClN6O3
Molecular Weight340.77 g/mol
Exact Mass340.11
IUPAC Name4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride
SMILESCN1CCNCC1c1noc(-c2ccc(N)c([N+](=O)[O-])c2)n1.Cl
InChIInChI=1S/C13H16N6O3.ClH/c1-18-5-4-15-7-11(18)12-16-13(22-17-12)8-2-3-9(14)10(6-8)19(20)21;/h2-3,6,11,15H,4-5,7,14H2,1H3;1H
InChIKeyXAAIOGGYYNCRHZ-UHFFFAOYSA-N
XLogP1.22
TPSA123.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961519
5-(1,3-dihydro-2-benzofuran-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961614
5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957632
5-(4-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957626
3-(1-methylpiperazin-2-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole
CID 120958353
N,N-dimethyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride
CID 120960636
5-(3-fluoro-4-methoxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959542
5-(4-methyl-3-methylsulfonylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958697
[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea;hydrochloride
CID 120957411
2-[2-methoxy-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide;hydrochloride
CID 120958852
3-(1-methylpiperazin-2-yl)-5-[3-(1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120961460

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride?
The IUPAC name of 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride (CID 120961396) is 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride.
What is the SMILES notation for 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride?
The canonical SMILES for 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride is CN1CCNCC1c1noc(-c2ccc(N)c([N+](=O)[O-])c2)n1.Cl.
What is the InChIKey of 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride?
The InChIKey is XAAIOGGYYNCRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3.ClH/c1-18-5-4-15-7-11(18)12-16-13(22-17-12)8-2-3-9(14)10(6-8)19(20)21;/h2-3,6,11,15H,4-5,7,14H2,1H3;1H.
What are the key properties of 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride?
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride has a molecular weight of 340.77 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride is sourced from PubChem (CID 120961396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).