4-chlorocyclohex-4-ene-1,2-dicarbonitrile

C8H7ClN2 — CID 19746820

IUPAC4-chlorocyclohex-4-ene-1,2-dicarbonitrile
SMILESN#CC1CC=C(Cl)CC1C#N
InChIInChI=1S/C8H7ClN2/c9-8-2-1-6(4-10)7(3-8)5-11/h2,6-7H,1,3H2
InChIKeyYKUBIWBTKMSRBL-UHFFFAOYSA-N
MW166.61 g/mol
LogP2.18
Rot. Bonds

About 4-chlorocyclohex-4-ene-1,2-dicarbonitrile

4-chlorocyclohex-4-ene-1,2-dicarbonitrile (PubChem CID 19746820) has the molecular formula C8H7ClN2 and a molecular weight of 166.61 g/mol. Its IUPAC name is 4-chlorocyclohex-4-ene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-chlorocyclohex-4-ene-1,2-dicarbonitrile
PubChem CID19746820
Molecular FormulaC8H7ClN2
Molecular Weight166.61 g/mol
Exact Mass166.03
IUPAC Name4-chlorocyclohex-4-ene-1,2-dicarbonitrile
SMILESN#CC1CC=C(Cl)CC1C#N
InChIInChI=1S/C8H7ClN2/c9-8-2-1-6(4-10)7(3-8)5-11/h2,6-7H,1,3H2
InChIKeyYKUBIWBTKMSRBL-UHFFFAOYSA-N
XLogP2.18
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chlorocyclohex-4-ene-1,2-dicarbonitrile?
The IUPAC name of 4-chlorocyclohex-4-ene-1,2-dicarbonitrile (CID 19746820) is 4-chlorocyclohex-4-ene-1,2-dicarbonitrile.
What is the SMILES notation for 4-chlorocyclohex-4-ene-1,2-dicarbonitrile?
The canonical SMILES for 4-chlorocyclohex-4-ene-1,2-dicarbonitrile is N#CC1CC=C(Cl)CC1C#N.
What is the InChIKey of 4-chlorocyclohex-4-ene-1,2-dicarbonitrile?
The InChIKey is YKUBIWBTKMSRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2/c9-8-2-1-6(4-10)7(3-8)5-11/h2,6-7H,1,3H2.
What are the key properties of 4-chlorocyclohex-4-ene-1,2-dicarbonitrile?
4-chlorocyclohex-4-ene-1,2-dicarbonitrile has a molecular weight of 166.61 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorocyclohex-4-ene-1,2-dicarbonitrile is sourced from PubChem (CID 19746820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).