3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile

C15H19NO3 — CID 103715865

IUPAC3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile
SMILESCOCc1ccc(C(O)C2(C#N)CCCOC2)cc1
InChIInChI=1S/C15H19NO3/c1-18-9-12-3-5-13(6-4-12)14(17)15(10-16)7-2-8-19-11-15/h3-6,14,17H,2,7-9,11H2,1H3
InChIKeyXCUCKUPGJSLMBP-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.19
Rot. Bonds4

About 3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile

3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile (PubChem CID 103715865) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile.

Molecular Properties

Compound Name3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile
PubChem CID103715865
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile
SMILESCOCc1ccc(C(O)C2(C#N)CCCOC2)cc1
InChIInChI=1S/C15H19NO3/c1-18-9-12-3-5-13(6-4-12)14(17)15(10-16)7-2-8-19-11-15/h3-6,14,17H,2,7-9,11H2,1H3
InChIKeyXCUCKUPGJSLMBP-UHFFFAOYSA-N
XLogP2.19
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile?
The IUPAC name of 3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile (CID 103715865) is 3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile.
What is the SMILES notation for 3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile?
The canonical SMILES for 3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile is COCc1ccc(C(O)C2(C#N)CCCOC2)cc1.
What is the InChIKey of 3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile?
The InChIKey is XCUCKUPGJSLMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-18-9-12-3-5-13(6-4-12)14(17)15(10-16)7-2-8-19-11-15/h3-6,14,17H,2,7-9,11H2,1H3.
What are the key properties of 3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile?
3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile has a molecular weight of 261.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile is sourced from PubChem (CID 103715865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).