3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile

C12H13ClN2O — CID 132520506

IUPAC3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile
SMILESCc1c(Cl)ccc(N2CCOCC2)c1C#N
InChIInChI=1S/C12H13ClN2O/c1-9-10(8-14)12(3-2-11(9)13)15-4-6-16-7-5-15/h2-3H,4-7H2,1H3
InChIKeyNQNWGADMYFIMDW-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.36
Rot. Bonds1

About 3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile

3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile (PubChem CID 132520506) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile.

Molecular Properties

Compound Name3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile
PubChem CID132520506
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile
SMILESCc1c(Cl)ccc(N2CCOCC2)c1C#N
InChIInChI=1S/C12H13ClN2O/c1-9-10(8-14)12(3-2-11(9)13)15-4-6-16-7-5-15/h2-3H,4-7H2,1H3
InChIKeyNQNWGADMYFIMDW-UHFFFAOYSA-N
XLogP2.36
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile?
The IUPAC name of 3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile (CID 132520506) is 3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile.
What is the SMILES notation for 3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile?
The canonical SMILES for 3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile is Cc1c(Cl)ccc(N2CCOCC2)c1C#N.
What is the InChIKey of 3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile?
The InChIKey is NQNWGADMYFIMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-9-10(8-14)12(3-2-11(9)13)15-4-6-16-7-5-15/h2-3H,4-7H2,1H3.
What are the key properties of 3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile?
3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile has a molecular weight of 236.70 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 132520506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).