4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile

C8H4BrN3S — CID 144724874

IUPAC4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile
SMILESCc1c(C#N)cc(Br)c2nsnc12
InChIInChI=1S/C8H4BrN3S/c1-4-5(3-10)2-6(9)8-7(4)11-13-12-8/h2H,1H3
InChIKeyFOXMFEUEZWSABP-UHFFFAOYSA-N
MW254.11 g/mol
LogP2.63
Rot. Bonds

About 4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile

4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile (PubChem CID 144724874) has the molecular formula C8H4BrN3S and a molecular weight of 254.11 g/mol. Its IUPAC name is 4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile.

Molecular Properties

Compound Name4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile
PubChem CID144724874
Molecular FormulaC8H4BrN3S
Molecular Weight254.11 g/mol
Exact Mass252.93
IUPAC Name4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile
SMILESCc1c(C#N)cc(Br)c2nsnc12
InChIInChI=1S/C8H4BrN3S/c1-4-5(3-10)2-6(9)8-7(4)11-13-12-8/h2H,1H3
InChIKeyFOXMFEUEZWSABP-UHFFFAOYSA-N
XLogP2.63
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile?
The IUPAC name of 4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile (CID 144724874) is 4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile.
What is the SMILES notation for 4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile?
The canonical SMILES for 4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile is Cc1c(C#N)cc(Br)c2nsnc12.
What is the InChIKey of 4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile?
The InChIKey is FOXMFEUEZWSABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN3S/c1-4-5(3-10)2-6(9)8-7(4)11-13-12-8/h2H,1H3.
What are the key properties of 4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile?
4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile has a molecular weight of 254.11 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile is sourced from PubChem (CID 144724874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).