7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile

C10H8BrN3S — CID 166776831

IUPAC7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile
SMILESCCCc1cc(Br)c2nsnc2c1C#N
InChIInChI=1S/C10H8BrN3S/c1-2-3-6-4-8(11)10-9(7(6)5-12)13-15-14-10/h4H,2-3H2,1H3
InChIKeyOOCMUWPBATZGHE-UHFFFAOYSA-N
MW282.17 g/mol
LogP3.28
Rot. Bonds2

About 7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile

7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile (PubChem CID 166776831) has the molecular formula C10H8BrN3S and a molecular weight of 282.17 g/mol. Its IUPAC name is 7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile.

Molecular Properties

Compound Name7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile
PubChem CID166776831
Molecular FormulaC10H8BrN3S
Molecular Weight282.17 g/mol
Exact Mass280.96
IUPAC Name7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile
SMILESCCCc1cc(Br)c2nsnc2c1C#N
InChIInChI=1S/C10H8BrN3S/c1-2-3-6-4-8(11)10-9(7(6)5-12)13-15-14-10/h4H,2-3H2,1H3
InChIKeyOOCMUWPBATZGHE-UHFFFAOYSA-N
XLogP3.28
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile?
The IUPAC name of 7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile (CID 166776831) is 7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile.
What is the SMILES notation for 7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile?
The canonical SMILES for 7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile is CCCc1cc(Br)c2nsnc2c1C#N.
What is the InChIKey of 7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile?
The InChIKey is OOCMUWPBATZGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3S/c1-2-3-6-4-8(11)10-9(7(6)5-12)13-15-14-10/h4H,2-3H2,1H3.
What are the key properties of 7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile?
7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile has a molecular weight of 282.17 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile is sourced from PubChem (CID 166776831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).