3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile

C16H19NO3 — CID 79132023

IUPAC3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile
SMILESN#CC1(C(O)C2CCCOC2)COc2ccccc2C1
InChIInChI=1S/C16H19NO3/c17-10-16(15(18)13-5-3-7-19-9-13)8-12-4-1-2-6-14(12)20-11-16/h1-2,4,6,13,15,18H,3,5,7-9,11H2
InChIKeyWWGXBLIAOVSDGV-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.92
Rot. Bonds2

About 3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile

3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile (PubChem CID 79132023) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile
PubChem CID79132023
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile
SMILESN#CC1(C(O)C2CCCOC2)COc2ccccc2C1
InChIInChI=1S/C16H19NO3/c17-10-16(15(18)13-5-3-7-19-9-13)8-12-4-1-2-6-14(12)20-11-16/h1-2,4,6,13,15,18H,3,5,7-9,11H2
InChIKeyWWGXBLIAOVSDGV-UHFFFAOYSA-N
XLogP1.92
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-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

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile (CID 79132023) is 3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile is N#CC1(C(O)C2CCCOC2)COc2ccccc2C1.
What is the InChIKey of 3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile?
The InChIKey is WWGXBLIAOVSDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c17-10-16(15(18)13-5-3-7-19-9-13)8-12-4-1-2-6-14(12)20-11-16/h1-2,4,6,13,15,18H,3,5,7-9,11H2.
What are the key properties of 3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile?
3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile has a molecular weight of 273.33 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(oxan-3-yl)methyl]-2,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 79132023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).