1-methyl-4-(2-nitrocyclohexyl)piperazine

C11H21N3O2 — CID 59088742

IUPAC1-methyl-4-(2-nitrocyclohexyl)piperazine
SMILESCN1CCN(C2CCCCC2[N+](=O)[O-])CC1
InChIInChI=1S/C11H21N3O2/c1-12-6-8-13(9-7-12)10-4-2-3-5-11(10)14(15)16/h10-11H,2-9H2,1H3
InChIKeyGWOILKWMISWHDR-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.82
Rot. Bonds2

About 1-methyl-4-(2-nitrocyclohexyl)piperazine

1-methyl-4-(2-nitrocyclohexyl)piperazine (PubChem CID 59088742) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-methyl-4-(2-nitrocyclohexyl)piperazine.

Molecular Properties

Compound Name1-methyl-4-(2-nitrocyclohexyl)piperazine
PubChem CID59088742
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name1-methyl-4-(2-nitrocyclohexyl)piperazine
SMILESCN1CCN(C2CCCCC2[N+](=O)[O-])CC1
InChIInChI=1S/C11H21N3O2/c1-12-6-8-13(9-7-12)10-4-2-3-5-11(10)14(15)16/h10-11H,2-9H2,1H3
InChIKeyGWOILKWMISWHDR-UHFFFAOYSA-N
XLogP0.82
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.82
H-Bond Donors ≤ 50
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 1-methyl-4-(2-nitrocyclohexyl)piperazine?
The IUPAC name of 1-methyl-4-(2-nitrocyclohexyl)piperazine (CID 59088742) is 1-methyl-4-(2-nitrocyclohexyl)piperazine.
What is the SMILES notation for 1-methyl-4-(2-nitrocyclohexyl)piperazine?
The canonical SMILES for 1-methyl-4-(2-nitrocyclohexyl)piperazine is CN1CCN(C2CCCCC2[N+](=O)[O-])CC1.
What is the InChIKey of 1-methyl-4-(2-nitrocyclohexyl)piperazine?
The InChIKey is GWOILKWMISWHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-12-6-8-13(9-7-12)10-4-2-3-5-11(10)14(15)16/h10-11H,2-9H2,1H3.
What are the key properties of 1-methyl-4-(2-nitrocyclohexyl)piperazine?
1-methyl-4-(2-nitrocyclohexyl)piperazine has a molecular weight of 227.31 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-nitrocyclohexyl)piperazine is sourced from PubChem (CID 59088742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).