1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine

C11H17N3O — CID 89305145

IUPAC1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine
SMILESCN1CCN(CC(N=C=O)=C2CC2)CC1
InChIInChI=1S/C11H17N3O/c1-13-4-6-14(7-5-13)8-11(12-9-15)10-2-3-10/h2-8H2,1H3
InChIKeyVUFXVSUGUQNPTG-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.62
Rot. Bonds3

About 1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine

1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine (PubChem CID 89305145) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine
PubChem CID89305145
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine
SMILESCN1CCN(CC(N=C=O)=C2CC2)CC1
InChIInChI=1S/C11H17N3O/c1-13-4-6-14(7-5-13)8-11(12-9-15)10-2-3-10/h2-8H2,1H3
InChIKeyVUFXVSUGUQNPTG-UHFFFAOYSA-N
XLogP0.62
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine?
The IUPAC name of 1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine (CID 89305145) is 1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine.
What is the SMILES notation for 1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine?
The canonical SMILES for 1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine is CN1CCN(CC(N=C=O)=C2CC2)CC1.
What is the InChIKey of 1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine?
The InChIKey is VUFXVSUGUQNPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-13-4-6-14(7-5-13)8-11(12-9-15)10-2-3-10/h2-8H2,1H3.
What are the key properties of 1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine?
1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine has a molecular weight of 207.28 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylidene-2-isocyanatoethyl)-4-methylpiperazine is sourced from PubChem (CID 89305145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).