2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid

C6H7N3O3 — CID 137274273

IUPAC2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccnc1/C=N/O
InChIInChI=1S/C6H7N3O3/c10-6(11)4-9-2-1-7-5(9)3-8-12/h1-3,12H,4H2,(H,10,11)/b8-3+
InChIKeyCKWZWBGRJPZZAW-FPYGCLRLSA-N
MW169.14 g/mol
LogP-0.22
Rot. Bonds3

About 2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid

2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid (PubChem CID 137274273) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid
PubChem CID137274273
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccnc1/C=N/O
InChIInChI=1S/C6H7N3O3/c10-6(11)4-9-2-1-7-5(9)3-8-12/h1-3,12H,4H2,(H,10,11)/b8-3+
InChIKeyCKWZWBGRJPZZAW-FPYGCLRLSA-N
XLogP-0.22
TPSA87.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.22
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid (CID 137274273) is 2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid is O=C(O)Cn1ccnc1/C=N/O.
What is the InChIKey of 2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid?
The InChIKey is CKWZWBGRJPZZAW-FPYGCLRLSA-N. The full InChI is InChI=1S/C6H7N3O3/c10-6(11)4-9-2-1-7-5(9)3-8-12/h1-3,12H,4H2,(H,10,11)/b8-3+.
What are the key properties of 2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid?
2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid has a molecular weight of 169.14 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetic acid is sourced from PubChem (CID 137274273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).