1-chloro-3,6-dimethylidenecyclohexa-1,4-diene

C8H7Cl — CID 59959981

IUPAC1-chloro-3,6-dimethylidenecyclohexa-1,4-diene
SMILESC=c1ccc(=C)c(Cl)c1
InChIInChI=1S/C8H7Cl/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H2
InChIKeyFFROJEYWGGLXGQ-UHFFFAOYSA-N
MW138.60 g/mol
LogP1.16
Rot. Bonds

About 1-chloro-3,6-dimethylidenecyclohexa-1,4-diene

1-chloro-3,6-dimethylidenecyclohexa-1,4-diene (PubChem CID 59959981) has the molecular formula C8H7Cl and a molecular weight of 138.60 g/mol. Its IUPAC name is 1-chloro-3,6-dimethylidenecyclohexa-1,4-diene.

Molecular Properties

Compound Name1-chloro-3,6-dimethylidenecyclohexa-1,4-diene
PubChem CID59959981
Molecular FormulaC8H7Cl
Molecular Weight138.60 g/mol
Exact Mass138.02
IUPAC Name1-chloro-3,6-dimethylidenecyclohexa-1,4-diene
SMILESC=c1ccc(=C)c(Cl)c1
InChIInChI=1S/C8H7Cl/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H2
InChIKeyFFROJEYWGGLXGQ-UHFFFAOYSA-N
XLogP1.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.60
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,6-dimethylidenecyclohexa-1,4-diene?
The IUPAC name of 1-chloro-3,6-dimethylidenecyclohexa-1,4-diene (CID 59959981) is 1-chloro-3,6-dimethylidenecyclohexa-1,4-diene.
What is the SMILES notation for 1-chloro-3,6-dimethylidenecyclohexa-1,4-diene?
The canonical SMILES for 1-chloro-3,6-dimethylidenecyclohexa-1,4-diene is C=c1ccc(=C)c(Cl)c1.
What is the InChIKey of 1-chloro-3,6-dimethylidenecyclohexa-1,4-diene?
The InChIKey is FFROJEYWGGLXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H2.
What are the key properties of 1-chloro-3,6-dimethylidenecyclohexa-1,4-diene?
1-chloro-3,6-dimethylidenecyclohexa-1,4-diene has a molecular weight of 138.60 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,6-dimethylidenecyclohexa-1,4-diene is sourced from PubChem (CID 59959981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).