3,5-dimethyl-1-(3-nitrophenyl)piperazine

C12H17N3O2 — CID 55091283

IUPAC3,5-dimethyl-1-(3-nitrophenyl)piperazine
SMILESCC1CN(c2cccc([N+](=O)[O-])c2)CC(C)N1
InChIInChI=1S/C12H17N3O2/c1-9-7-14(8-10(2)13-9)11-4-3-5-12(6-11)15(16)17/h3-6,9-10,13H,7-8H2,1-2H3
InChIKeyWVMZIPGCPNDPFC-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.78
Rot. Bonds2

About 3,5-dimethyl-1-(3-nitrophenyl)piperazine

3,5-dimethyl-1-(3-nitrophenyl)piperazine (PubChem CID 55091283) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3,5-dimethyl-1-(3-nitrophenyl)piperazine.

Molecular Properties

Compound Name3,5-dimethyl-1-(3-nitrophenyl)piperazine
PubChem CID55091283
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3,5-dimethyl-1-(3-nitrophenyl)piperazine
SMILESCC1CN(c2cccc([N+](=O)[O-])c2)CC(C)N1
InChIInChI=1S/C12H17N3O2/c1-9-7-14(8-10(2)13-9)11-4-3-5-12(6-11)15(16)17/h3-6,9-10,13H,7-8H2,1-2H3
InChIKeyWVMZIPGCPNDPFC-UHFFFAOYSA-N
XLogP1.78
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-methyl-1-(3-nitrophenyl)piperidin-3-ol
CID 113347866
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
1-(3-nitrophenyl)piperazine
CID 2760216
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
1-(3-nitrophenyl)pyrrolidin-3-ol
CID 62917312
2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline
CID 171982408
N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620
(4aS,7aS)-6-(3-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683876
2-(3-nitrophenyl)-1,3-dihydroisoindole
CID 698272

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(3-nitrophenyl)piperazine?
The IUPAC name of 3,5-dimethyl-1-(3-nitrophenyl)piperazine (CID 55091283) is 3,5-dimethyl-1-(3-nitrophenyl)piperazine.
What is the SMILES notation for 3,5-dimethyl-1-(3-nitrophenyl)piperazine?
The canonical SMILES for 3,5-dimethyl-1-(3-nitrophenyl)piperazine is CC1CN(c2cccc([N+](=O)[O-])c2)CC(C)N1.
What is the InChIKey of 3,5-dimethyl-1-(3-nitrophenyl)piperazine?
The InChIKey is WVMZIPGCPNDPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-7-14(8-10(2)13-9)11-4-3-5-12(6-11)15(16)17/h3-6,9-10,13H,7-8H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-(3-nitrophenyl)piperazine?
3,5-dimethyl-1-(3-nitrophenyl)piperazine has a molecular weight of 235.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(3-nitrophenyl)piperazine is sourced from PubChem (CID 55091283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).