1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile

C12H14N2O3S — CID 82122801

IUPAC1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1cn(C2CCS(=O)(=O)C2)c(=O)c(C#N)c1C
InChIInChI=1S/C12H14N2O3S/c1-8-6-14(10-3-4-18(16,17)7-10)12(15)11(5-13)9(8)2/h6,10H,3-4,7H2,1-2H3
InChIKeyJBTXNXZIIDEMMC-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.70
Rot. Bonds1

About 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile

1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 82122801) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID82122801
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1cn(C2CCS(=O)(=O)C2)c(=O)c(C#N)c1C
InChIInChI=1S/C12H14N2O3S/c1-8-6-14(10-3-4-18(16,17)7-10)12(15)11(5-13)9(8)2/h6,10H,3-4,7H2,1-2H3
InChIKeyJBTXNXZIIDEMMC-UHFFFAOYSA-N
XLogP0.70
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 136792490
3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile
CID 63788772
1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 23351977
5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile
CID 63788599
2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 97236573
5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136792462
1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 136792456
4,5-dimethyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 82111825
5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136718380
1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 136718387
1-cyclopropyl-4,5-dimethyl-2-oxopyridine-3-carboxylic acid
CID 82112948
4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid
CID 136790716

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile (CID 82122801) is 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile is Cc1cn(C2CCS(=O)(=O)C2)c(=O)c(C#N)c1C.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is JBTXNXZIIDEMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-8-6-14(10-3-4-18(16,17)7-10)12(15)11(5-13)9(8)2/h6,10H,3-4,7H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile?
1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 266.32 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 82122801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).