5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile

C16H14BrN3O2 — CID 155976166

IUPAC5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile
SMILESCN(Cc1ccc2c(c1)OCCO2)c1ncc(Br)cc1C#N
InChIInChI=1S/C16H14BrN3O2/c1-20(16-12(8-18)7-13(17)9-19-16)10-11-2-3-14-15(6-11)22-5-4-21-14/h2-3,6-7,9H,4-5,10H2,1H3
InChIKeyVTNLFCHOSJYIOO-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.12
Rot. Bonds3

About 5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile

5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile (PubChem CID 155976166) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile
PubChem CID155976166
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile
SMILESCN(Cc1ccc2c(c1)OCCO2)c1ncc(Br)cc1C#N
InChIInChI=1S/C16H14BrN3O2/c1-20(16-12(8-18)7-13(17)9-19-16)10-11-2-3-14-15(6-11)22-5-4-21-14/h2-3,6-7,9H,4-5,10H2,1H3
InChIKeyVTNLFCHOSJYIOO-UHFFFAOYSA-N
XLogP3.12
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(5-bromo-3-methyl-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 133373673
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile
CID 9185653
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 9196022
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine
CID 86776236
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpyrido[2,3-d]pyrimidin-4-amine
CID 155975046
5-amino-2-[(3-methoxyphenyl)methyl-methylamino]pyridine-3-carbonitrile
CID 61420357
2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-N,3-dimethylpyridine-2,5-diamine
CID 115147996
3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
CID 18082586
5-bromo-2-N-[(3-chlorophenyl)methyl]-2-N-methylpyridine-2,3-diamine
CID 61413712
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile
CID 115129413
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide
CID 51190042
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyltetrazolo[1,5-a]pyrazin-5-amine
CID 47053126

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile?
The IUPAC name of 5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile (CID 155976166) is 5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile is CN(Cc1ccc2c(c1)OCCO2)c1ncc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile?
The InChIKey is VTNLFCHOSJYIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c1-20(16-12(8-18)7-13(17)9-19-16)10-11-2-3-14-15(6-11)22-5-4-21-14/h2-3,6-7,9H,4-5,10H2,1H3.
What are the key properties of 5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile?
5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile has a molecular weight of 360.21 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 155976166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).