2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile

C8H12N4 — CID 20729783

IUPAC2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile
SMILES[C-]#[N+]C(C#N)N1CCN(C)CC1
InChIInChI=1S/C8H12N4/c1-10-8(7-9)12-5-3-11(2)4-6-12/h8H,3-6H2,2H3
InChIKeyJNKHPIKTAQXFJH-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.00
Rot. Bonds1

About 2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile

2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile (PubChem CID 20729783) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile
PubChem CID20729783
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile
SMILES[C-]#[N+]C(C#N)N1CCN(C)CC1
InChIInChI=1S/C8H12N4/c1-10-8(7-9)12-5-3-11(2)4-6-12/h8H,3-6H2,2H3
InChIKeyJNKHPIKTAQXFJH-UHFFFAOYSA-N
XLogP0.00
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile (CID 20729783) is 2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile is [C-]#[N+]C(C#N)N1CCN(C)CC1.
What is the InChIKey of 2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is JNKHPIKTAQXFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-10-8(7-9)12-5-3-11(2)4-6-12/h8H,3-6H2,2H3.
What are the key properties of 2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile?
2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 164.21 g/mol, XLogP of 0.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-(4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 20729783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).