4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one

C14H14Cl2N2O2 — CID 76995618

IUPAC4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)C=Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H14Cl2N2O2/c1-9-14(20)17-4-5-18(9)13(19)3-2-10-6-11(15)8-12(16)7-10/h2-3,6-9H,4-5H2,1H3,(H,17,20)
InChIKeyHMVRYGXCQWSWNK-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.35
Rot. Bonds2

About 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one

4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one (PubChem CID 76995618) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one
PubChem CID76995618
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Name4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)C=Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H14Cl2N2O2/c1-9-14(20)17-4-5-18(9)13(19)3-2-10-6-11(15)8-12(16)7-10/h2-3,6-9H,4-5H2,1H3,(H,17,20)
InChIKeyHMVRYGXCQWSWNK-UHFFFAOYSA-N
XLogP2.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one (CID 76995618) is 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)C=Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one?
The InChIKey is HMVRYGXCQWSWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-9-14(20)17-4-5-18(9)13(19)3-2-10-6-11(15)8-12(16)7-10/h2-3,6-9H,4-5H2,1H3,(H,17,20).
What are the key properties of 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one?
4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one has a molecular weight of 313.18 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 76995618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).