2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid

C9H6N2O4 — CID 136948222

IUPAC2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(/C=N/O)nc2c1
InChIInChI=1S/C9H6N2O4/c12-9(13)5-1-2-7-6(3-5)11-8(15-7)4-10-14/h1-4,14H,(H,12,13)/b10-4+
InChIKeyYFVYIFFNZGTWLN-ONNFQVAWSA-N
MW206.16 g/mol
LogP1.33
Rot. Bonds2

About 2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid

2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid (PubChem CID 136948222) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is 2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid
PubChem CID136948222
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(/C=N/O)nc2c1
InChIInChI=1S/C9H6N2O4/c12-9(13)5-1-2-7-6(3-5)11-8(15-7)4-10-14/h1-4,14H,(H,12,13)/b10-4+
InChIKeyYFVYIFFNZGTWLN-ONNFQVAWSA-N
XLogP1.33
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-1,3-benzoxazole-5-carboxylic acid
CID 83829974
2-(1-hydroxyethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358691
2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357728
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358364
2-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357946
4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid
CID 143094529
2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357729
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid
CID 50849557
2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357730
2-cyclohexyl-1,3-benzoxazole-5-carboxylic acid
CID 28752317
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid (CID 136948222) is 2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2oc(/C=N/O)nc2c1.
What is the InChIKey of 2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is YFVYIFFNZGTWLN-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H6N2O4/c12-9(13)5-1-2-7-6(3-5)11-8(15-7)4-10-14/h1-4,14H,(H,12,13)/b10-4+.
What are the key properties of 2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid?
2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 206.16 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 136948222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).