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

C7H13N3 — CID 10582860

IUPAC2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCN1CCN(CC#N)CC1
InChIInChI=1S/C7H13N3/c1-9-4-6-10(3-2-8)7-5-9/h3-7H2,1H3
InChIKeyXCUQQNRWWCWVOP-UHFFFAOYSA-N
MW139.20 g/mol
LogP-0.24
Rot. Bonds1

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

2-(4-methylpiperazin-1-yl)acetonitrile (PubChem CID 10582860) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)acetonitrile
PubChem CID10582860
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCN1CCN(CC#N)CC1
InChIInChI=1S/C7H13N3/c1-9-4-6-10(3-2-8)7-5-9/h3-7H2,1H3
InChIKeyXCUQQNRWWCWVOP-UHFFFAOYSA-N
XLogP-0.24
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(4-methylpiperazin-1-yl)acetonitrile (CID 10582860) is 2-(4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)acetonitrile is CN1CCN(CC#N)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is XCUQQNRWWCWVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-9-4-6-10(3-2-8)7-5-9/h3-7H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)acetonitrile?
2-(4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 139.20 g/mol, XLogP of -0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 10582860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).