4-methylpiperazine-1-carbonitrile

C6H11N3 — CID 10419183

IUPAC4-methylpiperazine-1-carbonitrile
SMILESCN1CCN(C#N)CC1
InChIInChI=1S/C6H11N3/c1-8-2-4-9(6-7)5-3-8/h2-5H2,1H3
InChIKeyVMGJEMZVRQAYRA-UHFFFAOYSA-N
MW125.17 g/mol
LogP-0.29
Rot. Bonds

About 4-methylpiperazine-1-carbonitrile

4-methylpiperazine-1-carbonitrile (PubChem CID 10419183) has the molecular formula C6H11N3 and a molecular weight of 125.17 g/mol. Its IUPAC name is 4-methylpiperazine-1-carbonitrile.

Molecular Properties

Compound Name4-methylpiperazine-1-carbonitrile
PubChem CID10419183
Molecular FormulaC6H11N3
Molecular Weight125.17 g/mol
Exact Mass125.10
IUPAC Name4-methylpiperazine-1-carbonitrile
SMILESCN1CCN(C#N)CC1
InChIInChI=1S/C6H11N3/c1-8-2-4-9(6-7)5-3-8/h2-5H2,1H3
InChIKeyVMGJEMZVRQAYRA-UHFFFAOYSA-N
XLogP-0.29
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylpiperazine-1-carbonitrile?
The IUPAC name of 4-methylpiperazine-1-carbonitrile (CID 10419183) is 4-methylpiperazine-1-carbonitrile.
What is the SMILES notation for 4-methylpiperazine-1-carbonitrile?
The canonical SMILES for 4-methylpiperazine-1-carbonitrile is CN1CCN(C#N)CC1.
What is the InChIKey of 4-methylpiperazine-1-carbonitrile?
The InChIKey is VMGJEMZVRQAYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3/c1-8-2-4-9(6-7)5-3-8/h2-5H2,1H3.
What are the key properties of 4-methylpiperazine-1-carbonitrile?
4-methylpiperazine-1-carbonitrile has a molecular weight of 125.17 g/mol, XLogP of -0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpiperazine-1-carbonitrile is sourced from PubChem (CID 10419183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).