4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole

C6HBr2N3S — CID 136994107

IUPAC4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole
SMILESBrc1c2c(c(Br)c3nsnc13)N2
InChIInChI=1S/C6HBr2N3S/c7-1-3-4(9-3)2(8)6-5(1)10-12-11-6/h9H
InChIKeyVPMFMLTWOQQMJN-UHFFFAOYSA-N
MW306.97 g/mol
LogP3.27
Rot. Bonds

About 4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole

4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole (PubChem CID 136994107) has the molecular formula C6HBr2N3S and a molecular weight of 306.97 g/mol. Its IUPAC name is 4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole.

Molecular Properties

Compound Name4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole
PubChem CID136994107
Molecular FormulaC6HBr2N3S
Molecular Weight306.97 g/mol
Exact Mass304.83
IUPAC Name4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole
SMILESBrc1c2c(c(Br)c3nsnc13)N2
InChIInChI=1S/C6HBr2N3S/c7-1-3-4(9-3)2(8)6-5(1)10-12-11-6/h9H
InChIKeyVPMFMLTWOQQMJN-UHFFFAOYSA-N
XLogP3.27
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.97
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole?
The IUPAC name of 4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole (CID 136994107) is 4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole.
What is the SMILES notation for 4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole?
The canonical SMILES for 4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole is Brc1c2c(c(Br)c3nsnc13)N2.
What is the InChIKey of 4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole?
The InChIKey is VPMFMLTWOQQMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBr2N3S/c7-1-3-4(9-3)2(8)6-5(1)10-12-11-6/h9H.
What are the key properties of 4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole?
4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole has a molecular weight of 306.97 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole is sourced from PubChem (CID 136994107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).