1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one

C9H15ClN2O2 — CID 16784209

IUPAC1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one
SMILESCC(=O)N1CCN(C(=O)CCCl)CC1
InChIInChI=1S/C9H15ClN2O2/c1-8(13)11-4-6-12(7-5-11)9(14)2-3-10/h2-7H2,1H3
InChIKeyDQOLXUPZJFPVSG-UHFFFAOYSA-N
MW218.68 g/mol
LogP0.31
Rot. Bonds2

About 1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one

1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one (PubChem CID 16784209) has the molecular formula C9H15ClN2O2 and a molecular weight of 218.68 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one
PubChem CID16784209
Molecular FormulaC9H15ClN2O2
Molecular Weight218.68 g/mol
Exact Mass218.08
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one
SMILESCC(=O)N1CCN(C(=O)CCCl)CC1
InChIInChI=1S/C9H15ClN2O2/c1-8(13)11-4-6-12(7-5-11)9(14)2-3-10/h2-7H2,1H3
InChIKeyDQOLXUPZJFPVSG-UHFFFAOYSA-N
XLogP0.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one (CID 16784209) is 1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one is CC(=O)N1CCN(C(=O)CCCl)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one?
The InChIKey is DQOLXUPZJFPVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O2/c1-8(13)11-4-6-12(7-5-11)9(14)2-3-10/h2-7H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one?
1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one has a molecular weight of 218.68 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-chloropropan-1-one is sourced from PubChem (CID 16784209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).