2-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid

C8H14INO3 — CID 154620559

IUPAC2-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)C(C)(C)CI
InChIInChI=1S/C8H14INO3/c1-6(8(2,3)5-9)10-13-4-7(11)12/h4-5H2,1-3H3,(H,11,12)/b10-6+
InChIKeyRWTQGHNLPQCZRN-UXBLZVDNSA-N
MW299.11 g/mol
LogP1.92
Rot. Bonds5

About 2-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid

2-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid (PubChem CID 154620559) has the molecular formula C8H14INO3 and a molecular weight of 299.11 g/mol. Its IUPAC name is 2-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid
PubChem CID154620559
Molecular FormulaC8H14INO3
Molecular Weight299.11 g/mol
Exact Mass299.00
IUPAC Name2-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)C(C)(C)CI
InChIInChI=1S/C8H14INO3/c1-6(8(2,3)5-9)10-13-4-7(11)12/h4-5H2,1-3H3,(H,11,12)/b10-6+
InChIKeyRWTQGHNLPQCZRN-UXBLZVDNSA-N
XLogP1.92
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid?
The IUPAC name of 2-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid (CID 154620559) is 2-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid is C/C(=N\OCC(=O)O)C(C)(C)CI.
What is the InChIKey of 2-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid?
The InChIKey is RWTQGHNLPQCZRN-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H14INO3/c1-6(8(2,3)5-9)10-13-4-7(11)12/h4-5H2,1-3H3,(H,11,12)/b10-6+.
What are the key properties of 2-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid?
2-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid has a molecular weight of 299.11 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-iodo-3,3-dimethylbutan-2-ylidene)amino]oxyacetic acid is sourced from PubChem (CID 154620559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).