2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid

C11H13N3O3 — CID 142639909

IUPAC2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid
SMILESNN=Cc1ccc(C(N)(CC=O)C(=O)O)cc1
InChIInChI=1S/C11H13N3O3/c12-11(5-6-15,10(16)17)9-3-1-8(2-4-9)7-14-13/h1-4,6-7H,5,12-13H2,(H,16,17)
InChIKeyKJIJTCWLGMNISM-UHFFFAOYSA-N
MW235.24 g/mol
LogP-0.19
Rot. Bonds5

About 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid

2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid (PubChem CID 142639909) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid
PubChem CID142639909
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid
SMILESNN=Cc1ccc(C(N)(CC=O)C(=O)O)cc1
InChIInChI=1S/C11H13N3O3/c12-11(5-6-15,10(16)17)9-3-1-8(2-4-9)7-14-13/h1-4,6-7H,5,12-13H2,(H,16,17)
InChIKeyKJIJTCWLGMNISM-UHFFFAOYSA-N
XLogP-0.19
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid (CID 142639909) is 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid is NN=Cc1ccc(C(N)(CC=O)C(=O)O)cc1.
What is the InChIKey of 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid?
The InChIKey is KJIJTCWLGMNISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c12-11(5-6-15,10(16)17)9-3-1-8(2-4-9)7-14-13/h1-4,6-7H,5,12-13H2,(H,16,17).
What are the key properties of 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid?
2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid has a molecular weight of 235.24 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 142639909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).