3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one

C10H16ClNO2 — CID 16640476

IUPAC3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one
SMILESCC(C)(C)C(=O)N1CCC(=O)C(Cl)C1
InChIInChI=1S/C10H16ClNO2/c1-10(2,3)9(14)12-5-4-8(13)7(11)6-12/h7H,4-6H2,1-3H3
InChIKeyIDDCYFZTXBXMBO-UHFFFAOYSA-N
MW217.70 g/mol
LogP1.44
Rot. Bonds

About 3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one

3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one (PubChem CID 16640476) has the molecular formula C10H16ClNO2 and a molecular weight of 217.70 g/mol. Its IUPAC name is 3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one.

Molecular Properties

Compound Name3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one
PubChem CID16640476
Molecular FormulaC10H16ClNO2
Molecular Weight217.70 g/mol
Exact Mass217.09
IUPAC Name3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one
SMILESCC(C)(C)C(=O)N1CCC(=O)C(Cl)C1
InChIInChI=1S/C10H16ClNO2/c1-10(2,3)9(14)12-5-4-8(13)7(11)6-12/h7H,4-6H2,1-3H3
InChIKeyIDDCYFZTXBXMBO-UHFFFAOYSA-N
XLogP1.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.44
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 3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one?
The IUPAC name of 3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one (CID 16640476) is 3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one.
What is the SMILES notation for 3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one?
The canonical SMILES for 3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one is CC(C)(C)C(=O)N1CCC(=O)C(Cl)C1.
What is the InChIKey of 3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one?
The InChIKey is IDDCYFZTXBXMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO2/c1-10(2,3)9(14)12-5-4-8(13)7(11)6-12/h7H,4-6H2,1-3H3.
What are the key properties of 3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one?
3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one has a molecular weight of 217.70 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,2-dimethylpropanoyl)piperidin-4-one is sourced from PubChem (CID 16640476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).