1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone

C8H5BrN2OS — CID 53421986

IUPAC1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone
SMILESO=C(CBr)c1cccc2nsnc12
InChIInChI=1S/C8H5BrN2OS/c9-4-7(12)5-2-1-3-6-8(5)11-13-10-6/h1-3H,4H2
InChIKeyOIYFSQCQCYMJMX-UHFFFAOYSA-N
MW257.11 g/mol
LogP2.27
Rot. Bonds2

About 1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone

1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone (PubChem CID 53421986) has the molecular formula C8H5BrN2OS and a molecular weight of 257.11 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone
PubChem CID53421986
Molecular FormulaC8H5BrN2OS
Molecular Weight257.11 g/mol
Exact Mass255.93
IUPAC Name1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone
SMILESO=C(CBr)c1cccc2nsnc12
InChIInChI=1S/C8H5BrN2OS/c9-4-7(12)5-2-1-3-6-8(5)11-13-10-6/h1-3H,4H2
InChIKeyOIYFSQCQCYMJMX-UHFFFAOYSA-N
XLogP2.27
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone (CID 53421986) is 1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone is O=C(CBr)c1cccc2nsnc12.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone?
The InChIKey is OIYFSQCQCYMJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2OS/c9-4-7(12)5-2-1-3-6-8(5)11-13-10-6/h1-3H,4H2.
What are the key properties of 1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone?
1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone has a molecular weight of 257.11 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone is sourced from PubChem (CID 53421986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).