2-(aminomethylidene)-3-phenyliminobutanoic acid

C11H12N2O2 — CID 142010447

IUPAC2-(aminomethylidene)-3-phenyliminobutanoic acid
SMILESC/C(=N\c1ccccc1)C(=CN)C(=O)O
InChIInChI=1S/C11H12N2O2/c1-8(10(7-12)11(14)15)13-9-5-3-2-4-6-9/h2-7H,12H2,1H3,(H,14,15)/b10-7?,13-8+
InChIKeyYEDCQNBNRJYQMK-NVCCEWIFSA-N
MW204.23 g/mol
LogP1.71
Rot. Bonds3

About 2-(aminomethylidene)-3-phenyliminobutanoic acid

2-(aminomethylidene)-3-phenyliminobutanoic acid (PubChem CID 142010447) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-(aminomethylidene)-3-phenyliminobutanoic acid.

Molecular Properties

Compound Name2-(aminomethylidene)-3-phenyliminobutanoic acid
PubChem CID142010447
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2-(aminomethylidene)-3-phenyliminobutanoic acid
SMILESC/C(=N\c1ccccc1)C(=CN)C(=O)O
InChIInChI=1S/C11H12N2O2/c1-8(10(7-12)11(14)15)13-9-5-3-2-4-6-9/h2-7H,12H2,1H3,(H,14,15)/b10-7?,13-8+
InChIKeyYEDCQNBNRJYQMK-NVCCEWIFSA-N
XLogP1.71
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylidene)-3-phenyliminobutanoic acid?
The IUPAC name of 2-(aminomethylidene)-3-phenyliminobutanoic acid (CID 142010447) is 2-(aminomethylidene)-3-phenyliminobutanoic acid.
What is the SMILES notation for 2-(aminomethylidene)-3-phenyliminobutanoic acid?
The canonical SMILES for 2-(aminomethylidene)-3-phenyliminobutanoic acid is C/C(=N\c1ccccc1)C(=CN)C(=O)O.
What is the InChIKey of 2-(aminomethylidene)-3-phenyliminobutanoic acid?
The InChIKey is YEDCQNBNRJYQMK-NVCCEWIFSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-8(10(7-12)11(14)15)13-9-5-3-2-4-6-9/h2-7H,12H2,1H3,(H,14,15)/b10-7?,13-8+.
What are the key properties of 2-(aminomethylidene)-3-phenyliminobutanoic acid?
2-(aminomethylidene)-3-phenyliminobutanoic acid has a molecular weight of 204.23 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-3-phenyliminobutanoic acid is sourced from PubChem (CID 142010447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).