(6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate

C9H6BrNO2Se — CID 134137753

IUPAC(6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate
SMILESN#C[Se]Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C9H6BrNO2Se/c10-7-2-9-8(12-5-13-9)1-6(7)3-14-4-11/h1-2H,3,5H2
InChIKeyYOOXXMKEIDDVMT-UHFFFAOYSA-N
MW319.02 g/mol
LogP1.86
Rot. Bonds2

About (6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate

(6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate (PubChem CID 134137753) has the molecular formula C9H6BrNO2Se and a molecular weight of 319.02 g/mol. Its IUPAC name is (6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate.

Molecular Properties

Compound Name(6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate
PubChem CID134137753
Molecular FormulaC9H6BrNO2Se
Molecular Weight319.02 g/mol
Exact Mass318.87
IUPAC Name(6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate
SMILESN#C[Se]Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C9H6BrNO2Se/c10-7-2-9-8(12-5-13-9)1-6(7)3-14-4-11/h1-2H,3,5H2
InChIKeyYOOXXMKEIDDVMT-UHFFFAOYSA-N
XLogP1.86
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.02
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate?
The IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate (CID 134137753) is (6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate.
What is the SMILES notation for (6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate?
The canonical SMILES for (6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate is N#C[Se]Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of (6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate?
The InChIKey is YOOXXMKEIDDVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2Se/c10-7-2-9-8(12-5-13-9)1-6(7)3-14-4-11/h1-2H,3,5H2.
What are the key properties of (6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate?
(6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate has a molecular weight of 319.02 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3-benzodioxol-5-yl)methyl selenocyanate is sourced from PubChem (CID 134137753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).