2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile

C11H12ClN3O2S — CID 83077156

IUPAC2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile
SMILESN#Cc1cc(Cl)nc(NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C11H12ClN3O2S/c12-10-3-9(5-13)4-11(15-10)14-6-8-1-2-18(16,17)7-8/h3-4,8H,1-2,6-7H2,(H,14,15)
InChIKeyJTKPCAHCQLPTTA-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.45
Rot. Bonds3

About 2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile

2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile (PubChem CID 83077156) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile
PubChem CID83077156
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile
SMILESN#Cc1cc(Cl)nc(NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C11H12ClN3O2S/c12-10-3-9(5-13)4-11(15-10)14-6-8-1-2-18(16,17)7-8/h3-4,8H,1-2,6-7H2,(H,14,15)
InChIKeyJTKPCAHCQLPTTA-UHFFFAOYSA-N
XLogP1.45
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile
CID 94812382
2-chloro-6-[(3-methylcyclopentyl)methylamino]pyridine-4-carbonitrile
CID 107414806
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80908722
2-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 80964275
2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine
CID 133367935
N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80908878
7,8-dichloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]quinolin-2-amine
CID 97335193
6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine
CID 113316900
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918733
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564846
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114475447

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile?
The IUPAC name of 2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile (CID 83077156) is 2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile?
The canonical SMILES for 2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile is N#Cc1cc(Cl)nc(NCC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile?
The InChIKey is JTKPCAHCQLPTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c12-10-3-9(5-13)4-11(15-10)14-6-8-1-2-18(16,17)7-8/h3-4,8H,1-2,6-7H2,(H,14,15).
What are the key properties of 2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile?
2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile has a molecular weight of 285.76 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile is sourced from PubChem (CID 83077156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).