(3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile

C12H14N4O2S — CID 129187353

IUPAC(3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile
SMILESCN1c2ccccc2N([C@@H]2CCN(C#N)C2)S1(=O)=O
InChIInChI=1S/C12H14N4O2S/c1-14-11-4-2-3-5-12(11)16(19(14,17)18)10-6-7-15(8-10)9-13/h2-5,10H,6-8H2,1H3/t10-/m1/s1
InChIKeyZYRPSQXKZGZTJB-SNVBAGLBSA-N
MW278.34 g/mol
LogP0.74
Rot. Bonds1

About (3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile

(3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile (PubChem CID 129187353) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is (3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile
PubChem CID129187353
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name(3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile
SMILESCN1c2ccccc2N([C@@H]2CCN(C#N)C2)S1(=O)=O
InChIInChI=1S/C12H14N4O2S/c1-14-11-4-2-3-5-12(11)16(19(14,17)18)10-6-7-15(8-10)9-13/h2-5,10H,6-8H2,1H3/t10-/m1/s1
InChIKeyZYRPSQXKZGZTJB-SNVBAGLBSA-N
XLogP0.74
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile (CID 129187353) is (3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile is CN1c2ccccc2N([C@@H]2CCN(C#N)C2)S1(=O)=O.
What is the InChIKey of (3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile?
The InChIKey is ZYRPSQXKZGZTJB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-14-11-4-2-3-5-12(11)16(19(14,17)18)10-6-7-15(8-10)9-13/h2-5,10H,6-8H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile?
(3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile has a molecular weight of 278.34 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 129187353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).