2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one

C9H16ClNO — CID 116863811

IUPAC2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one
SMILESCC(Cl)C(=O)C1CCN(C)CC1
InChIInChI=1S/C9H16ClNO/c1-7(10)9(12)8-3-5-11(2)6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyPUQSIVOPCNZZNC-UHFFFAOYSA-N
MW189.69 g/mol
LogP1.52
Rot. Bonds2

About 2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one

2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one (PubChem CID 116863811) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one
PubChem CID116863811
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one
SMILESCC(Cl)C(=O)C1CCN(C)CC1
InChIInChI=1S/C9H16ClNO/c1-7(10)9(12)8-3-5-11(2)6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyPUQSIVOPCNZZNC-UHFFFAOYSA-N
XLogP1.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(methylaminomethyl)-1-(1-methylpiperidin-4-yl)butan-1-one
CID 116923575
1-methylpiperidine-4-carboxylic acid;hydrate
CID 69434793
1-(1-methylpiperidin-4-yl)ethanone;hydrochloride
CID 86346241
methyl 2-fluoro-3-(1-methylpiperidin-4-yl)-3-oxopropanoate
CID 105470836
2-amino-1-(1-methylpiperidin-4-yl)pentan-1-one
CID 155783343
ethane;1-methylpiperidine-4-carbothioic S-acid
CID 142071667
1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride
CID 159086943
2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3273405
N,1-dimethylpiperidine-4-carboxamide;ethane
CID 156719814
cycloheptyl-(1-methylpiperidin-4-yl)methanone
CID 144802313
3-amino-2-methyl-1-(1-methylpyrrolidin-3-yl)propan-1-one
CID 116915570
4-amino-1-(1-methylpiperidin-4-yl)pentan-1-one
CID 116916278

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one (CID 116863811) is 2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one is CC(Cl)C(=O)C1CCN(C)CC1.
What is the InChIKey of 2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one?
The InChIKey is PUQSIVOPCNZZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-7(10)9(12)8-3-5-11(2)6-4-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one?
2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one has a molecular weight of 189.69 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one is sourced from PubChem (CID 116863811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).