2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile

C13H15ClN2O2 — CID 81203842

IUPAC2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile
SMILESCC1COC(CO)CN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O2/c1-9-8-18-12(7-17)6-16(9)11-3-2-10(5-15)13(14)4-11/h2-4,9,12,17H,6-8H2,1H3
InChIKeyXALFGOROJUUUOM-UHFFFAOYSA-N
MW266.73 g/mol
LogP1.80
Rot. Bonds2

About 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile

2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile (PubChem CID 81203842) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile
PubChem CID81203842
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile
SMILESCC1COC(CO)CN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O2/c1-9-8-18-12(7-17)6-16(9)11-3-2-10(5-15)13(14)4-11/h2-4,9,12,17H,6-8H2,1H3
InChIKeyXALFGOROJUUUOM-UHFFFAOYSA-N
XLogP1.80
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile (CID 81203842) is 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile is CC1COC(CO)CN1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile?
The InChIKey is XALFGOROJUUUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-9-8-18-12(7-17)6-16(9)11-3-2-10(5-15)13(14)4-11/h2-4,9,12,17H,6-8H2,1H3.
What are the key properties of 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile?
2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile has a molecular weight of 266.73 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile is sourced from PubChem (CID 81203842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).