6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile

C16H14N2O2 — CID 82122780

IUPAC6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile
SMILESCc1cc(C#N)cnc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H14N2O2/c1-11-7-12(9-17)10-18-16(11)13-3-4-14-15(8-13)20-6-2-5-19-14/h3-4,7-8,10H,2,5-6H2,1H3
InChIKeyKEOLCASUPSWHNI-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.09
Rot. Bonds1

About 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile (PubChem CID 82122780) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile
PubChem CID82122780
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile
SMILESCc1cc(C#N)cnc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H14N2O2/c1-11-7-12(9-17)10-18-16(11)13-3-4-14-15(8-13)20-6-2-5-19-14/h3-4,7-8,10H,2,5-6H2,1H3
InChIKeyKEOLCASUPSWHNI-UHFFFAOYSA-N
XLogP3.09
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione
CID 106515203
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine
CID 116823432
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 94961415
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylimidazo[1,2-a]pyridine-6-carbonitrile
CID 82060365
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82135440
5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile
CID 135202677
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile
CID 94962081
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one
CID 112558898
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile
CID 172650817
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile (CID 82122780) is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile is Cc1cc(C#N)cnc1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile?
The InChIKey is KEOLCASUPSWHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-11-7-12(9-17)10-18-16(11)13-3-4-14-15(8-13)20-6-2-5-19-14/h3-4,7-8,10H,2,5-6H2,1H3.
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile?
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile has a molecular weight of 266.30 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile is sourced from PubChem (CID 82122780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).