6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile

C15H16N2O3S — CID 171943960

IUPAC6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(=O)C2CC3CCCC(C2)S3(=O)=O)nc1
InChIInChI=1S/C15H16N2O3S/c16-8-10-4-5-14(17-9-10)15(18)11-6-12-2-1-3-13(7-11)21(12,19)20/h4-5,9,11-13H,1-3,6-7H2
InChIKeyNRKLYPWMZQDTEQ-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.88
Rot. Bonds2

About 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile

6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile (PubChem CID 171943960) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile
PubChem CID171943960
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(=O)C2CC3CCCC(C2)S3(=O)=O)nc1
InChIInChI=1S/C15H16N2O3S/c16-8-10-4-5-14(17-9-10)15(18)11-6-12-2-1-3-13(7-11)21(12,19)20/h4-5,9,11-13H,1-3,6-7H2
InChIKeyNRKLYPWMZQDTEQ-UHFFFAOYSA-N
XLogP1.88
TPSA87.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(5-fluoro-2-pyridinyl)methanone
CID 171950495
tert-butyl 3-(5-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943944
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-pyrazin-2-ylmethanone
CID 171937495
3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile
CID 171946742
N-(2-chlorocyclopentyl)-5-cyanopyridine-2-carboxamide
CID 106443960
2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-5-fluorobenzonitrile
CID 171946626
3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile
CID 171946776
6-(2-bromoacetyl)pyridine-3-carbonitrile
CID 58497180
5-cyano-N-(3-ethylcyclohexyl)pyridine-2-carboxamide
CID 64748832
5-cyano-N-(cyclopentylmethyl)pyridine-2-carboxamide
CID 63718941
5-cyano-N-(cyclobutylmethyl)-N-ethylpyridine-2-carboxamide
CID 107398621
N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide
CID 106366366

Frequently Asked Questions

What is the IUPAC name of 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile (CID 171943960) is 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile is N#Cc1ccc(C(=O)C2CC3CCCC(C2)S3(=O)=O)nc1.
What is the InChIKey of 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile?
The InChIKey is NRKLYPWMZQDTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c16-8-10-4-5-14(17-9-10)15(18)11-6-12-2-1-3-13(7-11)21(12,19)20/h4-5,9,11-13H,1-3,6-7H2.
What are the key properties of 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile?
6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile has a molecular weight of 304.37 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile is sourced from PubChem (CID 171943960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).