acetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium

C13H22N3ORe- — CID 169128104

IUPACacetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium
SMILESCC#N.[CH2-]/C=C/C(=O)N1CCN(C(C)C)CC1.[Re]
InChIInChI=1S/C11H19N2O.C2H3N.Re/c1-4-5-11(14)13-8-6-12(7-9-13)10(2)3;1-2-3;/h4-5,10H,1,6-9H2,2-3H3;1H3;/q-1;;/b5-4+;;
InChIKeyURIXGLLGYGKNAB-SFKRKKMESA-N
MW422.55 g/mol
LogP1.46
Rot. Bonds2

About acetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium

acetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium (PubChem CID 169128104) has the molecular formula C13H22N3ORe- and a molecular weight of 422.55 g/mol. Its IUPAC name is acetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium.

Molecular Properties

Compound Nameacetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium
PubChem CID169128104
Molecular FormulaC13H22N3ORe-
Molecular Weight422.55 g/mol
Exact Mass423.13
IUPAC Nameacetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium
SMILESCC#N.[CH2-]/C=C/C(=O)N1CCN(C(C)C)CC1.[Re]
InChIInChI=1S/C11H19N2O.C2H3N.Re/c1-4-5-11(14)13-8-6-12(7-9-13)10(2)3;1-2-3;/h4-5,10H,1,6-9H2,2-3H3;1H3;/q-1;;/b5-4+;;
InChIKeyURIXGLLGYGKNAB-SFKRKKMESA-N
XLogP1.46
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze acetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium?
The IUPAC name of acetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium (CID 169128104) is acetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium.
What is the SMILES notation for acetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium?
The canonical SMILES for acetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium is CC#N.[CH2-]/C=C/C(=O)N1CCN(C(C)C)CC1.[Re].
What is the InChIKey of acetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium?
The InChIKey is URIXGLLGYGKNAB-SFKRKKMESA-N. The full InChI is InChI=1S/C11H19N2O.C2H3N.Re/c1-4-5-11(14)13-8-6-12(7-9-13)10(2)3;1-2-3;/h4-5,10H,1,6-9H2,2-3H3;1H3;/q-1;;/b5-4+;;.
What are the key properties of acetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium?
acetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium has a molecular weight of 422.55 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium is sourced from PubChem (CID 169128104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).