4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione

C14H12Cl2N2O3 — CID 77111796

IUPAC4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)C=Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H12Cl2N2O3/c1-8-14(21)17-12(19)7-18(8)13(20)5-2-9-6-10(15)3-4-11(9)16/h2-6,8H,7H2,1H3,(H,17,19,21)
InChIKeyQQWAODLJHVXXDY-UHFFFAOYSA-N
MW327.17 g/mol
LogP1.88
Rot. Bonds2

About 4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione

4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione (PubChem CID 77111796) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione
PubChem CID77111796
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)C=Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H12Cl2N2O3/c1-8-14(21)17-12(19)7-18(8)13(20)5-2-9-6-10(15)3-4-11(9)16/h2-6,8H,7H2,1H3,(H,17,19,21)
InChIKeyQQWAODLJHVXXDY-UHFFFAOYSA-N
XLogP1.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 51.88
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'}

Analyze 4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione (CID 77111796) is 4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)C=Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione?
The InChIKey is QQWAODLJHVXXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-8-14(21)17-12(19)7-18(8)13(20)5-2-9-6-10(15)3-4-11(9)16/h2-6,8H,7H2,1H3,(H,17,19,21).
What are the key properties of 4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione?
4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione has a molecular weight of 327.17 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 77111796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).