3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide

C13H17IN2O3 — CID 167156062

IUPAC3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide
SMILES[H]/N=C(\I)c1c(NC2CCCCO2)ccc(O)c1OC
InChIInChI=1S/C13H17IN2O3/c1-18-12-9(17)6-5-8(11(12)13(14)15)16-10-4-2-3-7-19-10/h5-6,10,15-17H,2-4,7H2,1H3/b15-13-
InChIKeyYYBXUMUXXPDWSE-SQFISAMPSA-N
MW376.19 g/mol
LogP3.10
Rot. Bonds4

About 3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide

3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide (PubChem CID 167156062) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide.

Molecular Properties

Compound Name3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide
PubChem CID167156062
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide
SMILES[H]/N=C(\I)c1c(NC2CCCCO2)ccc(O)c1OC
InChIInChI=1S/C13H17IN2O3/c1-18-12-9(17)6-5-8(11(12)13(14)15)16-10-4-2-3-7-19-10/h5-6,10,15-17H,2-4,7H2,1H3/b15-13-
InChIKeyYYBXUMUXXPDWSE-SQFISAMPSA-N
XLogP3.10
TPSA74.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide?
The IUPAC name of 3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide (CID 167156062) is 3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide.
What is the SMILES notation for 3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide?
The canonical SMILES for 3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide is [H]/N=C(\I)c1c(NC2CCCCO2)ccc(O)c1OC.
What is the InChIKey of 3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide?
The InChIKey is YYBXUMUXXPDWSE-SQFISAMPSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-18-12-9(17)6-5-8(11(12)13(14)15)16-10-4-2-3-7-19-10/h5-6,10,15-17H,2-4,7H2,1H3/b15-13-.
What are the key properties of 3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide?
3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide has a molecular weight of 376.19 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide is sourced from PubChem (CID 167156062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).