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

C13H15ClN2O2 — CID 81202955

IUPAC4-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile
SMILESCC1COC(CO)CN1c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H15ClN2O2/c1-9-8-18-12(7-17)6-16(9)13-4-11(14)3-2-10(13)5-15/h2-4,9,12,17H,6-8H2,1H3
InChIKeyPWVWOLPYWXGVJF-UHFFFAOYSA-N
MW266.73 g/mol
LogP1.80
Rot. Bonds2

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

4-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile (PubChem CID 81202955) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 4-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile
PubChem CID81202955
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name4-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile
SMILESCC1COC(CO)CN1c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H15ClN2O2/c1-9-8-18-12(7-17)6-16(9)13-4-11(14)3-2-10(13)5-15/h2-4,9,12,17H,6-8H2,1H3
InChIKeyPWVWOLPYWXGVJF-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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Related Compounds

2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile
CID 81203842
[4-(2-amino-5-chlorophenyl)-5-methylmorpholin-2-yl]methanol
CID 113315842
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-methylbenzonitrile
CID 107927682
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 81219847
5-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide
CID 81202711
3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde
CID 81205219
[(2S,5R)-4-[(4-chloro-2-methylphenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 100698230
[4-(4-amino-2-methylphenyl)-5-methylmorpholin-2-yl]methanol
CID 81206220
[4-(2-chloro-4-pyridinyl)-5-methylmorpholin-2-yl]methanol
CID 102824323
2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile
CID 58504779
2-(2,5-dimethylmorpholin-4-yl)benzonitrile
CID 43429898
[4-(4-aminophenyl)-5-methylmorpholin-2-yl]methanol
CID 81206068

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile?
The IUPAC name of 4-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile (CID 81202955) is 4-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile?
The canonical SMILES for 4-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile is CC1COC(CO)CN1c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile?
The InChIKey is PWVWOLPYWXGVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-9-8-18-12(7-17)6-16(9)13-4-11(14)3-2-10(13)5-15/h2-4,9,12,17H,6-8H2,1H3.
What are the key properties of 4-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile?
4-chloro-2-[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 4-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile is sourced from PubChem (CID 81202955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).