[(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate

C13H14N4O4 — CID 15519713

IUPAC[(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate
SMILES[N-]=[N+]=N[C@@H]1C[C@@H](O)C/C(=N\O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C13H14N4O4/c14-17-15-10-6-9(18)7-11(16-20)12(10)21-13(19)8-4-2-1-3-5-8/h1-5,9-10,12,18,20H,6-7H2/b16-11+/t9-,10-,12+/m1/s1
InChIKeyIFTMAVDRMLAPBE-LMHAMOBFSA-N
MW290.28 g/mol
LogP1.88
Rot. Bonds3

About [(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate

[(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate (PubChem CID 15519713) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is [(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate
PubChem CID15519713
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name[(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate
SMILES[N-]=[N+]=N[C@@H]1C[C@@H](O)C/C(=N\O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C13H14N4O4/c14-17-15-10-6-9(18)7-11(16-20)12(10)21-13(19)8-4-2-1-3-5-8/h1-5,9-10,12,18,20H,6-7H2/b16-11+/t9-,10-,12+/m1/s1
InChIKeyIFTMAVDRMLAPBE-LMHAMOBFSA-N
XLogP1.88
TPSA127.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate?
The IUPAC name of [(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate (CID 15519713) is [(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate.
What is the SMILES notation for [(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate?
The canonical SMILES for [(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate is [N-]=[N+]=N[C@@H]1C[C@@H](O)C/C(=N\O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate?
The InChIKey is IFTMAVDRMLAPBE-LMHAMOBFSA-N. The full InChI is InChI=1S/C13H14N4O4/c14-17-15-10-6-9(18)7-11(16-20)12(10)21-13(19)8-4-2-1-3-5-8/h1-5,9-10,12,18,20H,6-7H2/b16-11+/t9-,10-,12+/m1/s1.
What are the key properties of [(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate?
[(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate has a molecular weight of 290.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,6E)-2-azido-4-hydroxy-6-hydroxyiminocyclohexyl] benzoate is sourced from PubChem (CID 15519713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).