6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine

C15H16NO2P — CID 164836247

IUPAC6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine
SMILESCC(C)(C)p1oc2ccccc2c2ncccc2o1
InChIInChI=1S/C15H16NO2P/c1-15(2,3)19-17-12-8-5-4-7-11(12)14-13(18-19)9-6-10-16-14/h4-10H,1-3H3
InChIKeyMIDYEDWSWUGLGF-UHFFFAOYSA-N
MW273.27 g/mol
LogP5.44
Rot. Bonds

About 6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine

6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine (PubChem CID 164836247) has the molecular formula C15H16NO2P and a molecular weight of 273.27 g/mol. Its IUPAC name is 6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine.

Molecular Properties

Compound Name6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine
PubChem CID164836247
Molecular FormulaC15H16NO2P
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine
SMILESCC(C)(C)p1oc2ccccc2c2ncccc2o1
InChIInChI=1S/C15H16NO2P/c1-15(2,3)19-17-12-8-5-4-7-11(12)14-13(18-19)9-6-10-16-14/h4-10H,1-3H3
InChIKeyMIDYEDWSWUGLGF-UHFFFAOYSA-N
XLogP5.44
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.27
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine with MolForge

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Related Compounds

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CID 59825811
3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene
CID 122642394
17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 138661052
[1]benzofuro[2,3-b]pyrazine
CID 55297119
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CID 123551658
3-tert-butyl-2-methylfuro[3,2-b]pyridine
CID 158992511
6-methylbenzo[d][1,3,2]benzodioxaphosphepine
CID 20673842
5,8-ditert-butylquinoline;ethane
CID 142102448
5,6-dimethyl-1,7-phenanthroline
CID 67494959
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
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CID 84767165

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine?
The IUPAC name of 6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine (CID 164836247) is 6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine.
What is the SMILES notation for 6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine?
The canonical SMILES for 6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine is CC(C)(C)p1oc2ccccc2c2ncccc2o1.
What is the InChIKey of 6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine?
The InChIKey is MIDYEDWSWUGLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NO2P/c1-15(2,3)19-17-12-8-5-4-7-11(12)14-13(18-19)9-6-10-16-14/h4-10H,1-3H3.
What are the key properties of 6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine?
6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine has a molecular weight of 273.27 g/mol, XLogP of 5.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-[1,3,2]benzodioxaphosphepino[5,4-b]pyridine is sourced from PubChem (CID 164836247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).