4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

C14H12N2O5 — CID 76993073

IUPAC4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C14H12N2O5/c1-6(7(2)14(20)21)11(17)16-12(18)8-4-3-5-9(15)10(8)13(16)19/h3-5H,15H2,1-2H3,(H,20,21)
InChIKeyQOOUVEKRDIIGGS-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.81
Rot. Bonds2

About 4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76993073) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76993073
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C14H12N2O5/c1-6(7(2)14(20)21)11(17)16-12(18)8-4-3-5-9(15)10(8)13(16)19/h3-5H,15H2,1-2H3,(H,20,21)
InChIKeyQOOUVEKRDIIGGS-UHFFFAOYSA-N
XLogP0.81
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76993073) is 4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is QOOUVEKRDIIGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-6(7(2)14(20)21)11(17)16-12(18)8-4-3-5-9(15)10(8)13(16)19/h3-5H,15H2,1-2H3,(H,20,21).
What are the key properties of 4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 288.26 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).