2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid

C12H11N3O3 — CID 77013453

IUPAC2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid
SMILESO=C(O)CON=Cc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C12H11N3O3/c16-12(17)8-18-14-7-10-1-3-11(4-2-10)15-6-5-13-9-15/h1-7,9H,8H2,(H,16,17)
InChIKeyKDCAGAHOJWJHGV-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.31
Rot. Bonds5

About 2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid

2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid (PubChem CID 77013453) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid
PubChem CID77013453
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid
SMILESO=C(O)CON=Cc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C12H11N3O3/c16-12(17)8-18-14-7-10-1-3-11(4-2-10)15-6-5-13-9-15/h1-7,9H,8H2,(H,16,17)
InChIKeyKDCAGAHOJWJHGV-UHFFFAOYSA-N
XLogP1.31
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-imidazol-1-ylphenyl)-N-methoxymethanimine
CID 58835268
3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802
8-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid
CID 23778456
(E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid
CID 15045263
2-[(4-acetamidophenyl)methylideneamino]oxyacetic acid
CID 77013496
2-(4-imidazol-1-ylphenyl)acetic acid;hydrochloride
CID 122163959
2-[(4-imidazol-1-ylphenyl)methylideneamino]guanidine
CID 72730801
(E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one
CID 103090983
2-hydroxy-2-(4-imidazol-1-ylphenyl)acetic acid
CID 117310612
(E)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-ol
CID 22631238
4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide
CID 47007350
2-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]oxyacetic acid
CID 77013169

Frequently Asked Questions

What is the IUPAC name of 2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid (CID 77013453) is 2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid is O=C(O)CON=Cc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid?
The InChIKey is KDCAGAHOJWJHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-12(17)8-18-14-7-10-1-3-11(4-2-10)15-6-5-13-9-15/h1-7,9H,8H2,(H,16,17).
What are the key properties of 2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid?
2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid has a molecular weight of 245.24 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid is sourced from PubChem (CID 77013453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).