4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile

C11H11N3O2S — CID 44610559

IUPAC4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)N(C1CC1)CNS2(=O)=O
InChIInChI=1S/C11H11N3O2S/c12-6-8-1-4-11-10(5-8)14(9-2-3-9)7-13-17(11,15)16/h1,4-5,9,13H,2-3,7H2
InChIKeyKJEKWUMGMVZKHK-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.78
Rot. Bonds1

About 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile

4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile (PubChem CID 44610559) has the molecular formula C11H11N3O2S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile.

Molecular Properties

Compound Name4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile
PubChem CID44610559
Molecular FormulaC11H11N3O2S
Molecular Weight249.29 g/mol
Exact Mass249.06
IUPAC Name4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)N(C1CC1)CNS2(=O)=O
InChIInChI=1S/C11H11N3O2S/c12-6-8-1-4-11-10(5-8)14(9-2-3-9)7-13-17(11,15)16/h1,4-5,9,13H,2-3,7H2
InChIKeyKJEKWUMGMVZKHK-UHFFFAOYSA-N
XLogP0.78
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile with MolForge

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Related Compounds

6-bromo-4-cyclopropyl-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 44608189
1-cyclopropyl-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117007213
4-cycloheptyl-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
CID 117007047
4-cyclopropyl-5-(trifluoromethyl)-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 67530562
2-cyclopropyl-1,3-dihydroisoindole-5-carbonitrile
CID 82163959
4-(azetidin-3-yl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117031393
1-piperidin-4-yl-3,4-dihydro-2H-quinoxaline-6-carbonitrile
CID 117031626
1-cyclohexyl-3,4-dihydro-2H-quinoxaline-6-carbonitrile
CID 117007237
4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
CID 102884564
8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile
CID 146372302
1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-8-carbonitrile
CID 162434267
3-oxo-4-(4-oxocyclohexyl)-1,2-dihydroquinoxaline-6-carbonitrile
CID 117031312

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile?
The IUPAC name of 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile (CID 44610559) is 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile.
What is the SMILES notation for 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile?
The canonical SMILES for 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile is N#Cc1ccc2c(c1)N(C1CC1)CNS2(=O)=O.
What is the InChIKey of 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile?
The InChIKey is KJEKWUMGMVZKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c12-6-8-1-4-11-10(5-8)14(9-2-3-9)7-13-17(11,15)16/h1,4-5,9,13H,2-3,7H2.
What are the key properties of 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile?
4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile has a molecular weight of 249.29 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-6-carbonitrile is sourced from PubChem (CID 44610559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).