(Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid

C10H16N2O3 — CID 739322

IUPAC(Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)N1CCN(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)/b8-7-
InChIKeyZQZLTXYFCDOSGC-FPLPWBNLSA-N
MW212.25 g/mol
LogP-0.21
Rot. Bonds2

About (Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid

(Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 739322) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is (Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid
PubChem CID739322
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name(Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)N1CCN(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)/b8-7-
InChIKeyZQZLTXYFCDOSGC-FPLPWBNLSA-N
XLogP-0.21
TPSA60.85 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 ≤ 5-0.21
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 (Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid (CID 739322) is (Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid is C/C(=C/C(=O)N1CCN(C)CC1)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is ZQZLTXYFCDOSGC-FPLPWBNLSA-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)/b8-7-.
What are the key properties of (Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid?
(Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 212.25 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 739322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).