2,2-dimethyl-1-(4-nitrophenyl)piperazine

C12H17N3O2 — CID 65463015

IUPAC2,2-dimethyl-1-(4-nitrophenyl)piperazine
SMILESCC1(C)CNCCN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O2/c1-12(2)9-13-7-8-14(12)10-3-5-11(6-4-10)15(16)17/h3-6,13H,7-9H2,1-2H3
InChIKeyPHGZNMYMDLEHCZ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.78
Rot. Bonds2

About 2,2-dimethyl-1-(4-nitrophenyl)piperazine

2,2-dimethyl-1-(4-nitrophenyl)piperazine (PubChem CID 65463015) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-nitrophenyl)piperazine
PubChem CID65463015
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2,2-dimethyl-1-(4-nitrophenyl)piperazine
SMILESCC1(C)CNCCN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O2/c1-12(2)9-13-7-8-14(12)10-3-5-11(6-4-10)15(16)17/h3-6,13H,7-9H2,1-2H3
InChIKeyPHGZNMYMDLEHCZ-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

2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine
CID 112649510
1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine
CID 65462208
2,2-dimethyl-1-[(4-nitrophenyl)methyl]piperazine
CID 65462102
1-(4-ethylsulfonylphenyl)-2,2-dimethylpiperazine
CID 63595431
2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine
CID 65462007
1-(4-fluoro-2-nitrophenyl)-2,2-dimethylpiperazine
CID 65460801
2,2-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 65462205
2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile
CID 107280761
1-[(2,4-dinitrophenyl)methyl]-2,2-dimethylpiperazine
CID 66221367
5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
CID 115429011
1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine
CID 66101263
6-(2,2-dimethylpiperazin-1-yl)-5-nitroquinoline
CID 65463022

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-nitrophenyl)piperazine?
The IUPAC name of 2,2-dimethyl-1-(4-nitrophenyl)piperazine (CID 65463015) is 2,2-dimethyl-1-(4-nitrophenyl)piperazine.
What is the SMILES notation for 2,2-dimethyl-1-(4-nitrophenyl)piperazine?
The canonical SMILES for 2,2-dimethyl-1-(4-nitrophenyl)piperazine is CC1(C)CNCCN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2-dimethyl-1-(4-nitrophenyl)piperazine?
The InChIKey is PHGZNMYMDLEHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2)9-13-7-8-14(12)10-3-5-11(6-4-10)15(16)17/h3-6,13H,7-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-(4-nitrophenyl)piperazine?
2,2-dimethyl-1-(4-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 2,2-dimethyl-1-(4-nitrophenyl)piperazine is sourced from PubChem (CID 65463015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).