3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile

C16H19NO2 — CID 65406884

IUPAC3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile
SMILESN#CC1(CC2CCOCC2)COc2ccccc2C1
InChIInChI=1S/C16H19NO2/c17-11-16(9-13-5-7-18-8-6-13)10-14-3-1-2-4-15(14)19-12-16/h1-4,13H,5-10,12H2
InChIKeyIRNBYTODSXZFOY-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.95
Rot. Bonds2

About 3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile

3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile (PubChem CID 65406884) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile
PubChem CID65406884
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile
SMILESN#CC1(CC2CCOCC2)COc2ccccc2C1
InChIInChI=1S/C16H19NO2/c17-11-16(9-13-5-7-18-8-6-13)10-14-3-1-2-4-15(14)19-12-16/h1-4,13H,5-10,12H2
InChIKeyIRNBYTODSXZFOY-UHFFFAOYSA-N
XLogP2.95
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile (CID 65406884) is 3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile is N#CC1(CC2CCOCC2)COc2ccccc2C1.
What is the InChIKey of 3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile?
The InChIKey is IRNBYTODSXZFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c17-11-16(9-13-5-7-18-8-6-13)10-14-3-1-2-4-15(14)19-12-16/h1-4,13H,5-10,12H2.
What are the key properties of 3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile?
3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile has a molecular weight of 257.33 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 65406884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).