(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one

C13H14N2O2 — CID 702997

IUPAC(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one
SMILESCc1ccc(C(=O)/C=C2\NCCNC2=O)cc1
InChIInChI=1S/C13H14N2O2/c1-9-2-4-10(5-3-9)12(16)8-11-13(17)15-7-6-14-11/h2-5,8,14H,6-7H2,1H3,(H,15,17)/b11-8-
InChIKeyZPDFMQNMOLKHDS-FLIBITNWSA-N
MW230.27 g/mol
LogP0.78
Rot. Bonds2

About (3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one

(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one (PubChem CID 702997) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one.

Molecular Properties

Compound Name(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one
PubChem CID702997
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one
SMILESCc1ccc(C(=O)/C=C2\NCCNC2=O)cc1
InChIInChI=1S/C13H14N2O2/c1-9-2-4-10(5-3-9)12(16)8-11-13(17)15-7-6-14-11/h2-5,8,14H,6-7H2,1H3,(H,15,17)/b11-8-
InChIKeyZPDFMQNMOLKHDS-FLIBITNWSA-N
XLogP0.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one?
The IUPAC name of (3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one (CID 702997) is (3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one.
What is the SMILES notation for (3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one?
The canonical SMILES for (3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one is Cc1ccc(C(=O)/C=C2\NCCNC2=O)cc1.
What is the InChIKey of (3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one?
The InChIKey is ZPDFMQNMOLKHDS-FLIBITNWSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-2-4-10(5-3-9)12(16)8-11-13(17)15-7-6-14-11/h2-5,8,14H,6-7H2,1H3,(H,15,17)/b11-8-.
What are the key properties of (3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one?
(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one has a molecular weight of 230.27 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one is sourced from PubChem (CID 702997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).