4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione

C13H11ClN2O3 — CID 77111374

IUPAC4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)C=Cc2ccc(Cl)cc2)CC(=O)N1
InChIInChI=1S/C13H11ClN2O3/c14-10-4-1-9(2-5-10)3-6-13(19)16-7-11(17)15-12(18)8-16/h1-6H,7-8H2,(H,15,17,18)
InChIKeyNUKWYIJQFLDDRU-UHFFFAOYSA-N
MW278.70 g/mol
LogP0.84
Rot. Bonds2

About 4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione

4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione (PubChem CID 77111374) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione
PubChem CID77111374
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)C=Cc2ccc(Cl)cc2)CC(=O)N1
InChIInChI=1S/C13H11ClN2O3/c14-10-4-1-9(2-5-10)3-6-13(19)16-7-11(17)15-12(18)8-16/h1-6H,7-8H2,(H,15,17,18)
InChIKeyNUKWYIJQFLDDRU-UHFFFAOYSA-N
XLogP0.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione
CID 77112081
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
CID 54478992
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
4-[2-(4-chlorophenyl)ethenylsulfonyl]piperazine-2,6-dione
CID 77111427
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
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
(E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370579
3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione
CID 121159450
3-amino-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 107322916
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976791
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione?
The IUPAC name of 4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione (CID 77111374) is 4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione?
The canonical SMILES for 4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione is O=C1CN(C(=O)C=Cc2ccc(Cl)cc2)CC(=O)N1.
What is the InChIKey of 4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione?
The InChIKey is NUKWYIJQFLDDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c14-10-4-1-9(2-5-10)3-6-13(19)16-7-11(17)15-12(18)8-16/h1-6H,7-8H2,(H,15,17,18).
What are the key properties of 4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione?
4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione has a molecular weight of 278.70 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione is sourced from PubChem (CID 77111374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).