1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one

C14H14ClNO2 — CID 54478992

IUPAC1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
SMILESO=C1CCN(C(=O)C=Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H14ClNO2/c15-12-4-1-11(2-5-12)3-6-14(18)16-9-7-13(17)8-10-16/h1-6H,7-10H2
InChIKeyXNQQHFAOMVVKLL-UHFFFAOYSA-N
MW263.72 g/mol
LogP2.54
Rot. Bonds2

About 1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one

1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one (PubChem CID 54478992) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
PubChem CID54478992
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
SMILESO=C1CCN(C(=O)C=Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H14ClNO2/c15-12-4-1-11(2-5-12)3-6-14(18)16-9-7-13(17)8-10-16/h1-6H,7-10H2
InChIKeyXNQQHFAOMVVKLL-UHFFFAOYSA-N
XLogP2.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
CID 76982988
4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111374
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
(E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370579
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56537880
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one?
The IUPAC name of 1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one (CID 54478992) is 1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one is O=C1CCN(C(=O)C=Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one?
The InChIKey is XNQQHFAOMVVKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c15-12-4-1-11(2-5-12)3-6-14(18)16-9-7-13(17)8-10-16/h1-6H,7-10H2.
What are the key properties of 1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one?
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one has a molecular weight of 263.72 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one is sourced from PubChem (CID 54478992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).