1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane

C14H19ClN2O4 — CID 166142652

IUPAC1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane
SMILESCC.CN1CCN(Cc2ccc(O)c(O)c2Cl)C(=O)C1=O
InChIInChI=1S/C12H13ClN2O4.C2H6/c1-14-4-5-15(12(19)11(14)18)6-7-2-3-8(16)10(17)9(7)13;1-2/h2-3,16-17H,4-6H2,1H3;1-2H3
InChIKeyCKMMHMSXIKURJA-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.58
Rot. Bonds2

About 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane

1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane (PubChem CID 166142652) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane.

Molecular Properties

Compound Name1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane
PubChem CID166142652
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane
SMILESCC.CN1CCN(Cc2ccc(O)c(O)c2Cl)C(=O)C1=O
InChIInChI=1S/C12H13ClN2O4.C2H6/c1-14-4-5-15(12(19)11(14)18)6-7-2-3-8(16)10(17)9(7)13;1-2/h2-3,16-17H,4-6H2,1H3;1-2H3
InChIKeyCKMMHMSXIKURJA-UHFFFAOYSA-N
XLogP1.58
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane 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 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane?
The IUPAC name of 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane (CID 166142652) is 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane.
What is the SMILES notation for 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane?
The canonical SMILES for 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane is CC.CN1CCN(Cc2ccc(O)c(O)c2Cl)C(=O)C1=O.
What is the InChIKey of 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane?
The InChIKey is CKMMHMSXIKURJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4.C2H6/c1-14-4-5-15(12(19)11(14)18)6-7-2-3-8(16)10(17)9(7)13;1-2/h2-3,16-17H,4-6H2,1H3;1-2H3.
What are the key properties of 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane?
1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane has a molecular weight of 314.77 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione;ethane is sourced from PubChem (CID 166142652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).