5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile

C9H7N3S — CID 11321416

IUPAC5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile
SMILESCc1cc(C)c2nsnc2c1C#N
InChIInChI=1S/C9H7N3S/c1-5-3-6(2)8-9(7(5)4-10)12-13-11-8/h3H,1-2H3
InChIKeyQNEMDPIKWNUICY-UHFFFAOYSA-N
MW189.24 g/mol
LogP2.18
Rot. Bonds

About 5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile

5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile (PubChem CID 11321416) has the molecular formula C9H7N3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile.

Molecular Properties

Compound Name5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile
PubChem CID11321416
Molecular FormulaC9H7N3S
Molecular Weight189.24 g/mol
Exact Mass189.04
IUPAC Name5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile
SMILESCc1cc(C)c2nsnc2c1C#N
InChIInChI=1S/C9H7N3S/c1-5-3-6(2)8-9(7(5)4-10)12-13-11-8/h3H,1-2H3
InChIKeyQNEMDPIKWNUICY-UHFFFAOYSA-N
XLogP2.18
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile?
The IUPAC name of 5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile (CID 11321416) is 5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile.
What is the SMILES notation for 5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile?
The canonical SMILES for 5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile is Cc1cc(C)c2nsnc2c1C#N.
What is the InChIKey of 5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile?
The InChIKey is QNEMDPIKWNUICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S/c1-5-3-6(2)8-9(7(5)4-10)12-13-11-8/h3H,1-2H3.
What are the key properties of 5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile?
5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile has a molecular weight of 189.24 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile is sourced from PubChem (CID 11321416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).