4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid

C12H14N2O6 — CID 2933662

IUPAC4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)CCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c1-2-20-8-3-4-9(10(7-8)14(18)19)13-11(15)5-6-12(16)17/h3-4,7H,2,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyLVNUJOFBQCYFTI-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.80
Rot. Bonds7

About 4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid

4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid (PubChem CID 2933662) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
PubChem CID2933662
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)CCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c1-2-20-8-3-4-9(10(7-8)14(18)19)13-11(15)5-6-12(16)17/h3-4,7H,2,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyLVNUJOFBQCYFTI-UHFFFAOYSA-N
XLogP1.80
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid (CID 2933662) is 4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid is CCOc1ccc(NC(=O)CCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid?
The InChIKey is LVNUJOFBQCYFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-2-20-8-3-4-9(10(7-8)14(18)19)13-11(15)5-6-12(16)17/h3-4,7H,2,5-6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid?
4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 2933662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).