1-chlorohexa-1,3,5-triene

C6H7Cl — CID 90762065

IUPAC1-chlorohexa-1,3,5-triene
SMILESC=CC=CC=CCl
InChIInChI=1S/C6H7Cl/c1-2-3-4-5-6-7/h2-6H,1H2
InChIKeyZWNVJRWPMVMANM-UHFFFAOYSA-N
MW114.57 g/mol
LogP2.48
Rot. Bonds2

About 1-chlorohexa-1,3,5-triene

1-chlorohexa-1,3,5-triene (PubChem CID 90762065) has the molecular formula C6H7Cl and a molecular weight of 114.57 g/mol. Its IUPAC name is 1-chlorohexa-1,3,5-triene.

Molecular Properties

Compound Name1-chlorohexa-1,3,5-triene
PubChem CID90762065
Molecular FormulaC6H7Cl
Molecular Weight114.57 g/mol
Exact Mass114.02
IUPAC Name1-chlorohexa-1,3,5-triene
SMILESC=CC=CC=CCl
InChIInChI=1S/C6H7Cl/c1-2-3-4-5-6-7/h2-6H,1H2
InChIKeyZWNVJRWPMVMANM-UHFFFAOYSA-N
XLogP2.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.57
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chlorohexa-1,3,5-triene?
The IUPAC name of 1-chlorohexa-1,3,5-triene (CID 90762065) is 1-chlorohexa-1,3,5-triene.
What is the SMILES notation for 1-chlorohexa-1,3,5-triene?
The canonical SMILES for 1-chlorohexa-1,3,5-triene is C=CC=CC=CCl.
What is the InChIKey of 1-chlorohexa-1,3,5-triene?
The InChIKey is ZWNVJRWPMVMANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl/c1-2-3-4-5-6-7/h2-6H,1H2.
What are the key properties of 1-chlorohexa-1,3,5-triene?
1-chlorohexa-1,3,5-triene has a molecular weight of 114.57 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohexa-1,3,5-triene is sourced from PubChem (CID 90762065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).