1-(1-acetylpiperidin-4-yl)-2-chloroethanone

C9H14ClNO2 — CID 39240662

IUPAC1-(1-acetylpiperidin-4-yl)-2-chloroethanone
SMILESCC(=O)N1CCC(C(=O)CCl)CC1
InChIInChI=1S/C9H14ClNO2/c1-7(12)11-4-2-8(3-5-11)9(13)6-10/h8H,2-6H2,1H3
InChIKeyDFHJQUDYTRHOOT-UHFFFAOYSA-N
MW203.67 g/mol
LogP1.05
Rot. Bonds2

About 1-(1-acetylpiperidin-4-yl)-2-chloroethanone

1-(1-acetylpiperidin-4-yl)-2-chloroethanone (PubChem CID 39240662) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-2-chloroethanone
PubChem CID39240662
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Name1-(1-acetylpiperidin-4-yl)-2-chloroethanone
SMILESCC(=O)N1CCC(C(=O)CCl)CC1
InChIInChI=1S/C9H14ClNO2/c1-7(12)11-4-2-8(3-5-11)9(13)6-10/h8H,2-6H2,1H3
InChIKeyDFHJQUDYTRHOOT-UHFFFAOYSA-N
XLogP1.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 51.05
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-(1-acetylpiperidin-4-yl)-2-chloroethanone?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-2-chloroethanone (CID 39240662) is 1-(1-acetylpiperidin-4-yl)-2-chloroethanone.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-2-chloroethanone?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-2-chloroethanone is CC(=O)N1CCC(C(=O)CCl)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-2-chloroethanone?
The InChIKey is DFHJQUDYTRHOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO2/c1-7(12)11-4-2-8(3-5-11)9(13)6-10/h8H,2-6H2,1H3.
What are the key properties of 1-(1-acetylpiperidin-4-yl)-2-chloroethanone?
1-(1-acetylpiperidin-4-yl)-2-chloroethanone has a molecular weight of 203.67 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-2-chloroethanone is sourced from PubChem (CID 39240662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).