4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile

C12H10ClN3O — CID 605132

IUPAC4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Cl)c(N2CCOCC2)cc1C#N
InChIInChI=1S/C12H10ClN3O/c13-11-5-9(7-14)10(8-15)6-12(11)16-1-3-17-4-2-16/h5-6H,1-4H2
InChIKeyVPWNQSVHOJKQAV-UHFFFAOYSA-N
MW247.68 g/mol
LogP1.92
Rot. Bonds1

About 4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile

4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile (PubChem CID 605132) has the molecular formula C12H10ClN3O and a molecular weight of 247.68 g/mol. Its IUPAC name is 4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile
PubChem CID605132
Molecular FormulaC12H10ClN3O
Molecular Weight247.68 g/mol
Exact Mass247.05
IUPAC Name4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Cl)c(N2CCOCC2)cc1C#N
InChIInChI=1S/C12H10ClN3O/c13-11-5-9(7-14)10(8-15)6-12(11)16-1-3-17-4-2-16/h5-6H,1-4H2
InChIKeyVPWNQSVHOJKQAV-UHFFFAOYSA-N
XLogP1.92
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile (CID 605132) is 4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile is N#Cc1cc(Cl)c(N2CCOCC2)cc1C#N.
What is the InChIKey of 4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile?
The InChIKey is VPWNQSVHOJKQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c13-11-5-9(7-14)10(8-15)6-12(11)16-1-3-17-4-2-16/h5-6H,1-4H2.
What are the key properties of 4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile?
4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile has a molecular weight of 247.68 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-morpholin-4-ylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 605132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).