1-(isocyanomethyl)-4-methylpiperazine

C7H13N3 — CID 90704759

IUPAC1-(isocyanomethyl)-4-methylpiperazine
SMILES[C-]#[N+]CN1CCN(C)CC1
InChIInChI=1S/C7H13N3/c1-8-7-10-5-3-9(2)4-6-10/h3-7H2,2H3
InChIKeyXUQMHTDBNSLWME-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.11
Rot. Bonds1

About 1-(isocyanomethyl)-4-methylpiperazine

1-(isocyanomethyl)-4-methylpiperazine (PubChem CID 90704759) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-(isocyanomethyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(isocyanomethyl)-4-methylpiperazine
PubChem CID90704759
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name1-(isocyanomethyl)-4-methylpiperazine
SMILES[C-]#[N+]CN1CCN(C)CC1
InChIInChI=1S/C7H13N3/c1-8-7-10-5-3-9(2)4-6-10/h3-7H2,2H3
InChIKeyXUQMHTDBNSLWME-UHFFFAOYSA-N
XLogP0.11
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(isocyanomethyl)-4-methylpiperazine?
The IUPAC name of 1-(isocyanomethyl)-4-methylpiperazine (CID 90704759) is 1-(isocyanomethyl)-4-methylpiperazine.
What is the SMILES notation for 1-(isocyanomethyl)-4-methylpiperazine?
The canonical SMILES for 1-(isocyanomethyl)-4-methylpiperazine is [C-]#[N+]CN1CCN(C)CC1.
What is the InChIKey of 1-(isocyanomethyl)-4-methylpiperazine?
The InChIKey is XUQMHTDBNSLWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-8-7-10-5-3-9(2)4-6-10/h3-7H2,2H3.
What are the key properties of 1-(isocyanomethyl)-4-methylpiperazine?
1-(isocyanomethyl)-4-methylpiperazine has a molecular weight of 139.20 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanomethyl)-4-methylpiperazine is sourced from PubChem (CID 90704759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).