4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid

C12H13NO4 — CID 23090325

IUPAC4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid
SMILESCN(C)c1ccc(C(=O)CC(=O)C(=O)O)cc1
InChIInChI=1S/C12H13NO4/c1-13(2)9-5-3-8(4-6-9)10(14)7-11(15)12(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyYFYXDYFARVLZOS-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.98
Rot. Bonds5

About 4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid

4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid (PubChem CID 23090325) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid
PubChem CID23090325
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid
SMILESCN(C)c1ccc(C(=O)CC(=O)C(=O)O)cc1
InChIInChI=1S/C12H13NO4/c1-13(2)9-5-3-8(4-6-9)10(14)7-11(15)12(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyYFYXDYFARVLZOS-UHFFFAOYSA-N
XLogP0.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
(E)-3-[4-(dimethylamino)phenyl]-1,5-diphenylpent-2-ene-1,5-dione
CID 177497438
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
CID 69397190
CID 69397190
2,4-dioxo-4-pyridin-4-ylbutanoic acid
CID 516697
[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide
CID 87971438
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
1-[4-(dimethylamino)phenyl]-3-[[4-[4-(dimethylamino)phenyl]-4-oxobutan-2-yl]-methylamino]butan-1-one
CID 57211364
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid
CID 71401166
(2E)-2-[4-(dimethylamino)phenyl]-2-hydroxyiminoacetic acid
CID 6414141
N-(2-benzamidoethyl)-4-(dimethylamino)benzamide
CID 38175898

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid (CID 23090325) is 4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid is CN(C)c1ccc(C(=O)CC(=O)C(=O)O)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid?
The InChIKey is YFYXDYFARVLZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-13(2)9-5-3-8(4-6-9)10(14)7-11(15)12(16)17/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid?
4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 23090325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).