2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone

C10H16ClNO — CID 176921496

IUPAC2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone
SMILESC=CCC1CCN(C(=O)CCl)CC1
InChIInChI=1S/C10H16ClNO/c1-2-3-9-4-6-12(7-5-9)10(13)8-11/h2,9H,1,3-8H2
InChIKeyQBMPJBVYYCDTNY-UHFFFAOYSA-N
MW201.70 g/mol
LogP2.04
Rot. Bonds3

About 2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone

2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone (PubChem CID 176921496) has the molecular formula C10H16ClNO and a molecular weight of 201.70 g/mol. Its IUPAC name is 2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone
PubChem CID176921496
Molecular FormulaC10H16ClNO
Molecular Weight201.70 g/mol
Exact Mass201.09
IUPAC Name2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone
SMILESC=CCC1CCN(C(=O)CCl)CC1
InChIInChI=1S/C10H16ClNO/c1-2-3-9-4-6-12(7-5-9)10(13)8-11/h2,9H,1,3-8H2
InChIKeyQBMPJBVYYCDTNY-UHFFFAOYSA-N
XLogP2.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
CID 67742151
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
carbonic acid;prop-2-enylcyclopropane
CID 67833665
2-chloro-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone
CID 121200994
2-chloro-1-[4-(ethoxymethyl)piperidin-1-yl]ethanone
CID 121201391
methyl 2-[1-(2-chloroacetyl)piperidin-4-yl]acetate
CID 28748566
1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone
CID 14331
2-chloro-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 103881627
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone
CID 52908095
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066
1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108569580
2-(4-prop-2-enylcyclohexyl)acetic acid
CID 67843737

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone (CID 176921496) is 2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone is C=CCC1CCN(C(=O)CCl)CC1.
What is the InChIKey of 2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone?
The InChIKey is QBMPJBVYYCDTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO/c1-2-3-9-4-6-12(7-5-9)10(13)8-11/h2,9H,1,3-8H2.
What are the key properties of 2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone?
2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone has a molecular weight of 201.70 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-prop-2-enylpiperidin-1-yl)ethanone is sourced from PubChem (CID 176921496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).