2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate

C10H16N2O3 — CID 5240299

IUPAC2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate
SMILESCC(=CC(=O)N1CC[NH+](C)CC1)C(=O)[O-]
InChIInChI=1S/C10H16N2O3/c1-8(10(14)15)7-9(13)12-5-3-11(2)4-6-12/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyZQZLTXYFCDOSGC-UHFFFAOYSA-N
MW212.25 g/mol
LogP-2.96
Rot. Bonds2

About 2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate

2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate (PubChem CID 5240299) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate
PubChem CID5240299
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate
SMILESCC(=CC(=O)N1CC[NH+](C)CC1)C(=O)[O-]
InChIInChI=1S/C10H16N2O3/c1-8(10(14)15)7-9(13)12-5-3-11(2)4-6-12/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyZQZLTXYFCDOSGC-UHFFFAOYSA-N
XLogP-2.96
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-2.96
H-Bond Donors ≤ 51
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 2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate?
The IUPAC name of 2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate (CID 5240299) is 2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate.
What is the SMILES notation for 2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate?
The canonical SMILES for 2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate is CC(=CC(=O)N1CC[NH+](C)CC1)C(=O)[O-].
What is the InChIKey of 2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate?
The InChIKey is ZQZLTXYFCDOSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-8(10(14)15)7-9(13)12-5-3-11(2)4-6-12/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate?
2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate has a molecular weight of 212.25 g/mol, XLogP of -2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 5240299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).