1-chloro-4-ethenylcyclohexa-1,3-diene

C8H9Cl — CID 129180389

IUPAC1-chloro-4-ethenylcyclohexa-1,3-diene
SMILESC=CC1=CC=C(Cl)CC1
InChIInChI=1S/C8H9Cl/c1-2-7-3-5-8(9)6-4-7/h2-3,5H,1,4,6H2
InChIKeyBXDOZHAXBNBOQH-UHFFFAOYSA-N
MW140.61 g/mol
LogP3.02
Rot. Bonds1

About 1-chloro-4-ethenylcyclohexa-1,3-diene

1-chloro-4-ethenylcyclohexa-1,3-diene (PubChem CID 129180389) has the molecular formula C8H9Cl and a molecular weight of 140.61 g/mol. Its IUPAC name is 1-chloro-4-ethenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-4-ethenylcyclohexa-1,3-diene
PubChem CID129180389
Molecular FormulaC8H9Cl
Molecular Weight140.61 g/mol
Exact Mass140.04
IUPAC Name1-chloro-4-ethenylcyclohexa-1,3-diene
SMILESC=CC1=CC=C(Cl)CC1
InChIInChI=1S/C8H9Cl/c1-2-7-3-5-8(9)6-4-7/h2-3,5H,1,4,6H2
InChIKeyBXDOZHAXBNBOQH-UHFFFAOYSA-N
XLogP3.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.61
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethenylcyclohexa-1,3-diene?
The IUPAC name of 1-chloro-4-ethenylcyclohexa-1,3-diene (CID 129180389) is 1-chloro-4-ethenylcyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-4-ethenylcyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-4-ethenylcyclohexa-1,3-diene is C=CC1=CC=C(Cl)CC1.
What is the InChIKey of 1-chloro-4-ethenylcyclohexa-1,3-diene?
The InChIKey is BXDOZHAXBNBOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl/c1-2-7-3-5-8(9)6-4-7/h2-3,5H,1,4,6H2.
What are the key properties of 1-chloro-4-ethenylcyclohexa-1,3-diene?
1-chloro-4-ethenylcyclohexa-1,3-diene has a molecular weight of 140.61 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethenylcyclohexa-1,3-diene is sourced from PubChem (CID 129180389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).