5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile

C11H12BrN3O2S — CID 84608768

IUPAC5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile
SMILESCN(c1ncc(C#N)cc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H12BrN3O2S/c1-15(9-2-3-18(16,17)7-9)11-10(12)4-8(5-13)6-14-11/h4,6,9H,2-3,7H2,1H3
InChIKeyBKUZOZKMDFLKMJ-UHFFFAOYSA-N
MW330.21 g/mol
LogP1.34
Rot. Bonds2

About 5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile

5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile (PubChem CID 84608768) has the molecular formula C11H12BrN3O2S and a molecular weight of 330.21 g/mol. Its IUPAC name is 5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile
PubChem CID84608768
Molecular FormulaC11H12BrN3O2S
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile
SMILESCN(c1ncc(C#N)cc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H12BrN3O2S/c1-15(9-2-3-18(16,17)7-9)11-10(12)4-8(5-13)6-14-11/h4,6,9H,2-3,7H2,1H3
InChIKeyBKUZOZKMDFLKMJ-UHFFFAOYSA-N
XLogP1.34
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
CID 63874579
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridin-3-amine
CID 104531579
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
CID 109261053
5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one
CID 136970864
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80789505
4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid
CID 7137840
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile
CID 43410411
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 16540662
5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile
CID 55078523
2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyridine-2,3-diamine
CID 43648521
4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112921992
1-(5-cyano-2-pyridinyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 155946088

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile?
The IUPAC name of 5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile (CID 84608768) is 5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile is CN(c1ncc(C#N)cc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile?
The InChIKey is BKUZOZKMDFLKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2S/c1-15(9-2-3-18(16,17)7-9)11-10(12)4-8(5-13)6-14-11/h4,6,9H,2-3,7H2,1H3.
What are the key properties of 5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile?
5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile has a molecular weight of 330.21 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 84608768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).