2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate

C11H12N2O4 — CID 25245041

IUPAC2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate
SMILES[NH3+]C(CC(=O)c1ccccc1NC=O)C(=O)[O-]
InChIInChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)
InChIKeyBYHJHXPTQMMKCA-UHFFFAOYSA-N
MW236.23 g/mol
LogP-1.81
Rot. Bonds6

About 2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate

2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate (PubChem CID 25245041) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate
PubChem CID25245041
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate
SMILES[NH3+]C(CC(=O)c1ccccc1NC=O)C(=O)[O-]
InChIInChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)
InChIKeyBYHJHXPTQMMKCA-UHFFFAOYSA-N
XLogP-1.81
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate?
The IUPAC name of 2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate (CID 25245041) is 2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate.
What is the SMILES notation for 2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate?
The canonical SMILES for 2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate is [NH3+]C(CC(=O)c1ccccc1NC=O)C(=O)[O-].
What is the InChIKey of 2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate?
The InChIKey is BYHJHXPTQMMKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17).
What are the key properties of 2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate?
2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate has a molecular weight of 236.23 g/mol, XLogP of -1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate is sourced from PubChem (CID 25245041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).