2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid

C7H7N3O3 — CID 77014531

IUPAC2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid
SMILESO=C(O)CON=Cc1ccncn1
InChIInChI=1S/C7H7N3O3/c11-7(12)4-13-10-3-6-1-2-8-5-9-6/h1-3,5H,4H2,(H,11,12)
InChIKeyWNBNNTKKWWFAJH-UHFFFAOYSA-N
MW181.15 g/mol
LogP-0.09
Rot. Bonds4

About 2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid

2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid (PubChem CID 77014531) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is 2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid.

Molecular Properties

Compound Name2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid
PubChem CID77014531
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC Name2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid
SMILESO=C(O)CON=Cc1ccncn1
InChIInChI=1S/C7H7N3O3/c11-7(12)4-13-10-3-6-1-2-8-5-9-6/h1-3,5H,4H2,(H,11,12)
InChIKeyWNBNNTKKWWFAJH-UHFFFAOYSA-N
XLogP-0.09
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-0.09
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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Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid?
The IUPAC name of 2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid (CID 77014531) is 2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid.
What is the SMILES notation for 2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid?
The canonical SMILES for 2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid is O=C(O)CON=Cc1ccncn1.
What is the InChIKey of 2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid?
The InChIKey is WNBNNTKKWWFAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3/c11-7(12)4-13-10-3-6-1-2-8-5-9-6/h1-3,5H,4H2,(H,11,12).
What are the key properties of 2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid?
2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid has a molecular weight of 181.15 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-4-ylmethylideneamino)oxyacetic acid is sourced from PubChem (CID 77014531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).