4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride

C9H13ClN2O2 — CID 19349359

IUPAC4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride
SMILESC=C(C)C(=O)N1CCN(C(=O)Cl)CC1
InChIInChI=1S/C9H13ClN2O2/c1-7(2)8(13)11-3-5-12(6-4-11)9(10)14/h1,3-6H2,2H3
InChIKeyFCINCZWYSDPYAM-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.07
Rot. Bonds1

About 4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride

4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride (PubChem CID 19349359) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride
PubChem CID19349359
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride
SMILESC=C(C)C(=O)N1CCN(C(=O)Cl)CC1
InChIInChI=1S/C9H13ClN2O2/c1-7(2)8(13)11-3-5-12(6-4-11)9(10)14/h1,3-6H2,2H3
InChIKeyFCINCZWYSDPYAM-UHFFFAOYSA-N
XLogP1.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride?
The IUPAC name of 4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride (CID 19349359) is 4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride.
What is the SMILES notation for 4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride?
The canonical SMILES for 4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride is C=C(C)C(=O)N1CCN(C(=O)Cl)CC1.
What is the InChIKey of 4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride?
The InChIKey is FCINCZWYSDPYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-7(2)8(13)11-3-5-12(6-4-11)9(10)14/h1,3-6H2,2H3.
What are the key properties of 4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride?
4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride has a molecular weight of 216.67 g/mol, XLogP of 1.07, 1 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-carbonyl chloride is sourced from PubChem (CID 19349359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).