4-(N-aminoanilino)-4-oxobutanoic acid

C10H12N2O3 — CID 22601809

IUPAC4-(N-aminoanilino)-4-oxobutanoic acid
SMILESNN(C(=O)CCC(=O)O)c1ccccc1
InChIInChI=1S/C10H12N2O3/c11-12(8-4-2-1-3-5-8)9(13)6-7-10(14)15/h1-5H,6-7,11H2,(H,14,15)
InChIKeyILBKZWDNZQWQGY-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.76
Rot. Bonds4

About 4-(N-aminoanilino)-4-oxobutanoic acid

4-(N-aminoanilino)-4-oxobutanoic acid (PubChem CID 22601809) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-(N-aminoanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(N-aminoanilino)-4-oxobutanoic acid
PubChem CID22601809
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name4-(N-aminoanilino)-4-oxobutanoic acid
SMILESNN(C(=O)CCC(=O)O)c1ccccc1
InChIInChI=1S/C10H12N2O3/c11-12(8-4-2-1-3-5-8)9(13)6-7-10(14)15/h1-5H,6-7,11H2,(H,14,15)
InChIKeyILBKZWDNZQWQGY-UHFFFAOYSA-N
XLogP0.76
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-(N-aminoanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(N-aminoanilino)-4-oxobutanoic acid (CID 22601809) is 4-(N-aminoanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(N-aminoanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(N-aminoanilino)-4-oxobutanoic acid is NN(C(=O)CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-(N-aminoanilino)-4-oxobutanoic acid?
The InChIKey is ILBKZWDNZQWQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c11-12(8-4-2-1-3-5-8)9(13)6-7-10(14)15/h1-5H,6-7,11H2,(H,14,15).
What are the key properties of 4-(N-aminoanilino)-4-oxobutanoic acid?
4-(N-aminoanilino)-4-oxobutanoic acid has a molecular weight of 208.22 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-aminoanilino)-4-oxobutanoic acid is sourced from PubChem (CID 22601809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).