3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid

C14H14N2O4 — CID 77111371

IUPAC3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C14H14N2O4/c1-9-6-10(3-5-14(19)20)2-4-11(9)16-7-12(17)15-13(18)8-16/h2-6H,7-8H2,1H3,(H,19,20)(H,15,17,18)
InChIKeyWZXPELAYJAVGCS-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.56
Rot. Bonds3

About 3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid

3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid (PubChem CID 77111371) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid
PubChem CID77111371
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C14H14N2O4/c1-9-6-10(3-5-14(19)20)2-4-11(9)16-7-12(17)15-13(18)8-16/h2-6H,7-8H2,1H3,(H,19,20)(H,15,17,18)
InChIKeyWZXPELAYJAVGCS-UHFFFAOYSA-N
XLogP0.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936213
3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
CID 76936167
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936206
3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 76936142
(E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid
CID 81464930
3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77111264
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
(E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 28832813

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid (CID 77111371) is 3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1N1CC(=O)NC(=O)C1.
What is the InChIKey of 3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is WZXPELAYJAVGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9-6-10(3-5-14(19)20)2-4-11(9)16-7-12(17)15-13(18)8-16/h2-6H,7-8H2,1H3,(H,19,20)(H,15,17,18).
What are the key properties of 3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid?
3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77111371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).