2,4-dimethoxyaniline;3-oxobutanoic acid

C12H17NO5 — CID 70522246

IUPAC2,4-dimethoxyaniline;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.COc1ccc(N)c(OC)c1
InChIInChI=1S/C8H11NO2.C4H6O3/c1-10-6-3-4-7(9)8(5-6)11-2;1-3(5)2-4(6)7/h3-5H,9H2,1-2H3;2H2,1H3,(H,6,7)
InChIKeyVASLJAKBQWQWDR-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.34
Rot. Bonds4

About 2,4-dimethoxyaniline;3-oxobutanoic acid

2,4-dimethoxyaniline;3-oxobutanoic acid (PubChem CID 70522246) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2,4-dimethoxyaniline;3-oxobutanoic acid.

Molecular Properties

Compound Name2,4-dimethoxyaniline;3-oxobutanoic acid
PubChem CID70522246
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2,4-dimethoxyaniline;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.COc1ccc(N)c(OC)c1
InChIInChI=1S/C8H11NO2.C4H6O3/c1-10-6-3-4-7(9)8(5-6)11-2;1-3(5)2-4(6)7/h3-5H,9H2,1-2H3;2H2,1H3,(H,6,7)
InChIKeyVASLJAKBQWQWDR-UHFFFAOYSA-N
XLogP1.34
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxyaniline;3-oxobutanoic acid?
The IUPAC name of 2,4-dimethoxyaniline;3-oxobutanoic acid (CID 70522246) is 2,4-dimethoxyaniline;3-oxobutanoic acid.
What is the SMILES notation for 2,4-dimethoxyaniline;3-oxobutanoic acid?
The canonical SMILES for 2,4-dimethoxyaniline;3-oxobutanoic acid is CC(=O)CC(=O)O.COc1ccc(N)c(OC)c1.
What is the InChIKey of 2,4-dimethoxyaniline;3-oxobutanoic acid?
The InChIKey is VASLJAKBQWQWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C4H6O3/c1-10-6-3-4-7(9)8(5-6)11-2;1-3(5)2-4(6)7/h3-5H,9H2,1-2H3;2H2,1H3,(H,6,7).
What are the key properties of 2,4-dimethoxyaniline;3-oxobutanoic acid?
2,4-dimethoxyaniline;3-oxobutanoic acid has a molecular weight of 255.27 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxyaniline;3-oxobutanoic acid is sourced from PubChem (CID 70522246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).