3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile

C13H15ClN2O — CID 63088038

IUPAC3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile
SMILESCC1CN(c2ccc(C#N)cc2Cl)CC(C)O1
InChIInChI=1S/C13H15ClN2O/c1-9-7-16(8-10(2)17-9)13-4-3-11(6-15)5-12(13)14/h3-5,9-10H,7-8H2,1-2H3
InChIKeyDZEJVVRNOFSWRI-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.83
Rot. Bonds1

About 3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile

3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile (PubChem CID 63088038) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile
PubChem CID63088038
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile
SMILESCC1CN(c2ccc(C#N)cc2Cl)CC(C)O1
InChIInChI=1S/C13H15ClN2O/c1-9-7-16(8-10(2)17-9)13-4-3-11(6-15)5-12(13)14/h3-5,9-10H,7-8H2,1-2H3
InChIKeyDZEJVVRNOFSWRI-UHFFFAOYSA-N
XLogP2.83
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile (CID 63088038) is 3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile is CC1CN(c2ccc(C#N)cc2Cl)CC(C)O1.
What is the InChIKey of 3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile?
The InChIKey is DZEJVVRNOFSWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-9-7-16(8-10(2)17-9)13-4-3-11(6-15)5-12(13)14/h3-5,9-10H,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile?
3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile has a molecular weight of 250.73 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile is sourced from PubChem (CID 63088038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).