2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile

C15H18ClN3O2 — CID 124571083

IUPAC2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile
SMILESC[C@@H]1CN(C(=O)CNc2ccc(Cl)c(C#N)c2)C[C@@H](C)O1
InChIInChI=1S/C15H18ClN3O2/c1-10-8-19(9-11(2)21-10)15(20)7-18-13-3-4-14(16)12(5-13)6-17/h3-5,10-11,18H,7-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyNOMWYLXIYGTKGX-GHMZBOCLSA-N
MW307.78 g/mol
LogP2.26
Rot. Bonds3

About 2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile

2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile (PubChem CID 124571083) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile
PubChem CID124571083
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile
SMILESC[C@@H]1CN(C(=O)CNc2ccc(Cl)c(C#N)c2)C[C@@H](C)O1
InChIInChI=1S/C15H18ClN3O2/c1-10-8-19(9-11(2)21-10)15(20)7-18-13-3-4-14(16)12(5-13)6-17/h3-5,10-11,18H,7-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyNOMWYLXIYGTKGX-GHMZBOCLSA-N
XLogP2.26
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile?
The IUPAC name of 2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile (CID 124571083) is 2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile is C[C@@H]1CN(C(=O)CNc2ccc(Cl)c(C#N)c2)C[C@@H](C)O1.
What is the InChIKey of 2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile?
The InChIKey is NOMWYLXIYGTKGX-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-10-8-19(9-11(2)21-10)15(20)7-18-13-3-4-14(16)12(5-13)6-17/h3-5,10-11,18H,7-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile?
2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile has a molecular weight of 307.78 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]amino]benzonitrile is sourced from PubChem (CID 124571083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).