5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide

C12H13N3O3S — CID 55230949

IUPAC5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)NCC2CCS(=O)(=O)C2)nc1
InChIInChI=1S/C12H13N3O3S/c13-5-9-1-2-11(14-6-9)12(16)15-7-10-3-4-19(17,18)8-10/h1-2,6,10H,3-4,7-8H2,(H,15,16)
InChIKeyJAXBXYPLDWVSDA-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.12
Rot. Bonds3

About 5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide

5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide (PubChem CID 55230949) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide
PubChem CID55230949
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)NCC2CCS(=O)(=O)C2)nc1
InChIInChI=1S/C12H13N3O3S/c13-5-9-1-2-11(14-6-9)12(16)15-7-10-3-4-19(17,18)8-10/h1-2,6,10H,3-4,7-8H2,(H,15,16)
InChIKeyJAXBXYPLDWVSDA-UHFFFAOYSA-N
XLogP0.12
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of 5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide (CID 55230949) is 5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide is N#Cc1ccc(C(=O)NCC2CCS(=O)(=O)C2)nc1.
What is the InChIKey of 5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide?
The InChIKey is JAXBXYPLDWVSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-5-9-1-2-11(14-6-9)12(16)15-7-10-3-4-19(17,18)8-10/h1-2,6,10H,3-4,7-8H2,(H,15,16).
What are the key properties of 5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide?
5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide has a molecular weight of 279.32 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 55230949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).