(4-acetamidoanilino) 3-oxobutanoate

C12H14N2O4 — CID 88789008

IUPAC(4-acetamidoanilino) 3-oxobutanoate
SMILESCC(=O)CC(=O)ONc1ccc(NC(C)=O)cc1
InChIInChI=1S/C12H14N2O4/c1-8(15)7-12(17)18-14-11-5-3-10(4-6-11)13-9(2)16/h3-6,14H,7H2,1-2H3,(H,13,16)
InChIKeyNXWVPDQONPGNJO-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.49
Rot. Bonds5

About (4-acetamidoanilino) 3-oxobutanoate

(4-acetamidoanilino) 3-oxobutanoate (PubChem CID 88789008) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (4-acetamidoanilino) 3-oxobutanoate.

Molecular Properties

Compound Name(4-acetamidoanilino) 3-oxobutanoate
PubChem CID88789008
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(4-acetamidoanilino) 3-oxobutanoate
SMILESCC(=O)CC(=O)ONc1ccc(NC(C)=O)cc1
InChIInChI=1S/C12H14N2O4/c1-8(15)7-12(17)18-14-11-5-3-10(4-6-11)13-9(2)16/h3-6,14H,7H2,1-2H3,(H,13,16)
InChIKeyNXWVPDQONPGNJO-UHFFFAOYSA-N
XLogP1.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetamidoanilino) 3-oxobutanoate?
The IUPAC name of (4-acetamidoanilino) 3-oxobutanoate (CID 88789008) is (4-acetamidoanilino) 3-oxobutanoate.
What is the SMILES notation for (4-acetamidoanilino) 3-oxobutanoate?
The canonical SMILES for (4-acetamidoanilino) 3-oxobutanoate is CC(=O)CC(=O)ONc1ccc(NC(C)=O)cc1.
What is the InChIKey of (4-acetamidoanilino) 3-oxobutanoate?
The InChIKey is NXWVPDQONPGNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8(15)7-12(17)18-14-11-5-3-10(4-6-11)13-9(2)16/h3-6,14H,7H2,1-2H3,(H,13,16).
What are the key properties of (4-acetamidoanilino) 3-oxobutanoate?
(4-acetamidoanilino) 3-oxobutanoate has a molecular weight of 250.25 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidoanilino) 3-oxobutanoate is sourced from PubChem (CID 88789008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).