2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile

C13H16N2O3 — CID 652654

IUPAC2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile
SMILESCOc1cc(C(C#N)N2CCOCC2)ccc1O
InChIInChI=1S/C13H16N2O3/c1-17-13-8-10(2-3-12(13)16)11(9-14)15-4-6-18-7-5-15/h2-3,8,11,16H,4-7H2,1H3
InChIKeyUKWYKUCFKZLTCY-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.30
Rot. Bonds3

About 2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile

2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile (PubChem CID 652654) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile
PubChem CID652654
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile
SMILESCOc1cc(C(C#N)N2CCOCC2)ccc1O
InChIInChI=1S/C13H16N2O3/c1-17-13-8-10(2-3-12(13)16)11(9-14)15-4-6-18-7-5-15/h2-3,8,11,16H,4-7H2,1H3
InChIKeyUKWYKUCFKZLTCY-UHFFFAOYSA-N
XLogP1.30
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile (CID 652654) is 2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile is COc1cc(C(C#N)N2CCOCC2)ccc1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile?
The InChIKey is UKWYKUCFKZLTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-17-13-8-10(2-3-12(13)16)11(9-14)15-4-6-18-7-5-15/h2-3,8,11,16H,4-7H2,1H3.
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile?
2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile has a molecular weight of 248.28 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylacetonitrile is sourced from PubChem (CID 652654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).