2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine

C13H19N3O2 — CID 112649510

IUPAC2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine
SMILESCc1cc(N2CCNCC2(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2/c1-10-6-11(8-12(7-10)16(17)18)15-5-4-14-9-13(15,2)3/h6-8,14H,4-5,9H2,1-3H3
InChIKeyMJTIGYXRHSJYIA-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.09
Rot. Bonds2

About 2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine

2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine (PubChem CID 112649510) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine.

Molecular Properties

Compound Name2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine
PubChem CID112649510
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine
SMILESCc1cc(N2CCNCC2(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2/c1-10-6-11(8-12(7-10)16(17)18)15-5-4-14-9-13(15,2)3/h6-8,14H,4-5,9H2,1-3H3
InChIKeyMJTIGYXRHSJYIA-UHFFFAOYSA-N
XLogP2.09
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine?
The IUPAC name of 2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine (CID 112649510) is 2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine.
What is the SMILES notation for 2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine?
The canonical SMILES for 2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine is Cc1cc(N2CCNCC2(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine?
The InChIKey is MJTIGYXRHSJYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10-6-11(8-12(7-10)16(17)18)15-5-4-14-9-13(15,2)3/h6-8,14H,4-5,9H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine?
2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine has a molecular weight of 249.31 g/mol, XLogP of 2.09, 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-(3-methyl-5-nitrophenyl)piperazine is sourced from PubChem (CID 112649510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).