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

C12H17N3O2 — CID 4738795

IUPAC1-(2,5-dimethyl-3-nitrophenyl)piperazine
SMILESCc1cc(N2CCNCC2)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c1-9-7-11(14-5-3-13-4-6-14)10(2)12(8-9)15(16)17/h7-8,13H,3-6H2,1-2H3
InChIKeyUJPISBUHKFNTPM-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.62
Rot. Bonds2

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

1-(2,5-dimethyl-3-nitrophenyl)piperazine (PubChem CID 4738795) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-(2,5-dimethyl-3-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(2,5-dimethyl-3-nitrophenyl)piperazine
PubChem CID4738795
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-(2,5-dimethyl-3-nitrophenyl)piperazine
SMILESCc1cc(N2CCNCC2)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c1-9-7-11(14-5-3-13-4-6-14)10(2)12(8-9)15(16)17/h7-8,13H,3-6H2,1-2H3
InChIKeyUJPISBUHKFNTPM-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
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-2-nitro-6-piperazin-1-ylphenol
CID 4738823
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
1-(2,5-dichloro-4-nitrophenyl)piperazine
CID 165124690
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(2,4-dimethoxy-5-nitrophenyl)piperazine
CID 4738746
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
1-(2-nitro-4-propan-2-ylphenyl)piperazine
CID 146771936
1-[5-(furan-2-yl)-4-methyl-2-nitrophenyl]piperazine
CID 168527152
4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 63004853
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
4-nitro-3-piperazin-1-ylbenzaldehyde
CID 175320617
4-methyl-2,6-bis(1,4,7-triazonan-1-yl)phenol
CID 102312654

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-3-nitrophenyl)piperazine?
The IUPAC name of 1-(2,5-dimethyl-3-nitrophenyl)piperazine (CID 4738795) is 1-(2,5-dimethyl-3-nitrophenyl)piperazine.
What is the SMILES notation for 1-(2,5-dimethyl-3-nitrophenyl)piperazine?
The canonical SMILES for 1-(2,5-dimethyl-3-nitrophenyl)piperazine is Cc1cc(N2CCNCC2)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,5-dimethyl-3-nitrophenyl)piperazine?
The InChIKey is UJPISBUHKFNTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-7-11(14-5-3-13-4-6-14)10(2)12(8-9)15(16)17/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-3-nitrophenyl)piperazine?
1-(2,5-dimethyl-3-nitrophenyl)piperazine has a molecular weight of 235.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-3-nitrophenyl)piperazine is sourced from PubChem (CID 4738795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).