4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde

C9H14N2O2 — CID 54527716

IUPAC4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde
SMILESC=C(C)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C9H14N2O2/c1-8(2)9(13)11-5-3-10(7-12)4-6-11/h7H,1,3-6H2,2H3
InChIKeyLWLOHKWFNVIHTA-UHFFFAOYSA-N
MW182.22 g/mol
LogP-0.14
Rot. Bonds2

About 4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde

4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde (PubChem CID 54527716) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde
PubChem CID54527716
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde
SMILESC=C(C)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C9H14N2O2/c1-8(2)9(13)11-5-3-10(7-12)4-6-11/h7H,1,3-6H2,2H3
InChIKeyLWLOHKWFNVIHTA-UHFFFAOYSA-N
XLogP-0.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde 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 4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde (CID 54527716) is 4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde is C=C(C)C(=O)N1CCN(C=O)CC1.
What is the InChIKey of 4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde?
The InChIKey is LWLOHKWFNVIHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-8(2)9(13)11-5-3-10(7-12)4-6-11/h7H,1,3-6H2,2H3.
What are the key properties of 4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde?
4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde has a molecular weight of 182.22 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 54527716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).