2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol

C15H11Cl2NO3 — CID 2796758

IUPAC2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/c1ccc2c(c1)COCO2
InChIInChI=1S/C15H11Cl2NO3/c16-11-3-9(15(19)13(17)5-11)6-18-12-1-2-14-10(4-12)7-20-8-21-14/h1-6,19H,7-8H2/b18-6+
InChIKeyVDRJYIIXTNQGDZ-NGYBGAFCSA-N
MW324.16 g/mol
LogP4.32
Rot. Bonds2

About 2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol

2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol (PubChem CID 2796758) has the molecular formula C15H11Cl2NO3 and a molecular weight of 324.16 g/mol. Its IUPAC name is 2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol.

Molecular Properties

Compound Name2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol
PubChem CID2796758
Molecular FormulaC15H11Cl2NO3
Molecular Weight324.16 g/mol
Exact Mass323.01
IUPAC Name2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/c1ccc2c(c1)COCO2
InChIInChI=1S/C15H11Cl2NO3/c16-11-3-9(15(19)13(17)5-11)6-18-12-1-2-14-10(4-12)7-20-8-21-14/h1-6,19H,7-8H2/b18-6+
InChIKeyVDRJYIIXTNQGDZ-NGYBGAFCSA-N
XLogP4.32
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol?
The IUPAC name of 2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol (CID 2796758) is 2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol.
What is the SMILES notation for 2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol?
The canonical SMILES for 2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol is Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2c(c1)COCO2.
What is the InChIKey of 2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol?
The InChIKey is VDRJYIIXTNQGDZ-NGYBGAFCSA-N. The full InChI is InChI=1S/C15H11Cl2NO3/c16-11-3-9(15(19)13(17)5-11)6-18-12-1-2-14-10(4-12)7-20-8-21-14/h1-6,19H,7-8H2/b18-6+.
What are the key properties of 2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol?
2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol has a molecular weight of 324.16 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-1,3-benzodioxin-6-yliminomethyl)-4,6-dichlorophenol is sourced from PubChem (CID 2796758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).