2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone

C9H13Cl2NO2 — CID 54311680

IUPAC2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone
SMILESO=C(CCl)C1CCN(C(=O)CCl)CC1
InChIInChI=1S/C9H13Cl2NO2/c10-5-8(13)7-1-3-12(4-2-7)9(14)6-11/h7H,1-6H2
InChIKeySLIINGVPJZGRIF-UHFFFAOYSA-N
MW238.11 g/mol
LogP1.27
Rot. Bonds3

About 2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone

2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone (PubChem CID 54311680) has the molecular formula C9H13Cl2NO2 and a molecular weight of 238.11 g/mol. Its IUPAC name is 2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone
PubChem CID54311680
Molecular FormulaC9H13Cl2NO2
Molecular Weight238.11 g/mol
Exact Mass237.03
IUPAC Name2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone
SMILESO=C(CCl)C1CCN(C(=O)CCl)CC1
InChIInChI=1S/C9H13Cl2NO2/c10-5-8(13)7-1-3-12(4-2-7)9(14)6-11/h7H,1-6H2
InChIKeySLIINGVPJZGRIF-UHFFFAOYSA-N
XLogP1.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 51.27
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 2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone (CID 54311680) is 2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone is O=C(CCl)C1CCN(C(=O)CCl)CC1.
What is the InChIKey of 2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone?
The InChIKey is SLIINGVPJZGRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2NO2/c10-5-8(13)7-1-3-12(4-2-7)9(14)6-11/h7H,1-6H2.
What are the key properties of 2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone?
2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone has a molecular weight of 238.11 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(2-chloroacetyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 54311680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).