6-chlorohexa-1,2-diene

C6H9Cl — CID 11137141

IUPAC6-chlorohexa-1,2-diene
SMILESC=C=CCCCCl
InChIInChI=1S/C6H9Cl/c1-2-3-4-5-6-7/h3H,1,4-6H2
InChIKeyFSMSWMWZVQICIY-UHFFFAOYSA-N
MW116.59 g/mol
LogP2.35
Rot. Bonds3

About 6-chlorohexa-1,2-diene

6-chlorohexa-1,2-diene (PubChem CID 11137141) has the molecular formula C6H9Cl and a molecular weight of 116.59 g/mol. Its IUPAC name is 6-chlorohexa-1,2-diene.

Molecular Properties

Compound Name6-chlorohexa-1,2-diene
PubChem CID11137141
Molecular FormulaC6H9Cl
Molecular Weight116.59 g/mol
Exact Mass116.04
IUPAC Name6-chlorohexa-1,2-diene
SMILESC=C=CCCCCl
InChIInChI=1S/C6H9Cl/c1-2-3-4-5-6-7/h3H,1,4-6H2
InChIKeyFSMSWMWZVQICIY-UHFFFAOYSA-N
XLogP2.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.59
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-chlorohexa-1,2-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexa-1,2-diene?
The IUPAC name of 6-chlorohexa-1,2-diene (CID 11137141) is 6-chlorohexa-1,2-diene.
What is the SMILES notation for 6-chlorohexa-1,2-diene?
The canonical SMILES for 6-chlorohexa-1,2-diene is C=C=CCCCCl.
What is the InChIKey of 6-chlorohexa-1,2-diene?
The InChIKey is FSMSWMWZVQICIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl/c1-2-3-4-5-6-7/h3H,1,4-6H2.
What are the key properties of 6-chlorohexa-1,2-diene?
6-chlorohexa-1,2-diene has a molecular weight of 116.59 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexa-1,2-diene is sourced from PubChem (CID 11137141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).