5-chlorohexa-1,3,4-triene

C6H7Cl — CID 123521663

IUPAC5-chlorohexa-1,3,4-triene
SMILESC=CC=C=C(C)Cl
InChIInChI=1S/C6H7Cl/c1-3-4-5-6(2)7/h3-4H,1H2,2H3
InChIKeyXGXSYRUMLGBZLY-UHFFFAOYSA-N
MW114.57 g/mol
LogP2.47
Rot. Bonds1

About 5-chlorohexa-1,3,4-triene

5-chlorohexa-1,3,4-triene (PubChem CID 123521663) has the molecular formula C6H7Cl and a molecular weight of 114.57 g/mol. Its IUPAC name is 5-chlorohexa-1,3,4-triene.

Molecular Properties

Compound Name5-chlorohexa-1,3,4-triene
PubChem CID123521663
Molecular FormulaC6H7Cl
Molecular Weight114.57 g/mol
Exact Mass114.02
IUPAC Name5-chlorohexa-1,3,4-triene
SMILESC=CC=C=C(C)Cl
InChIInChI=1S/C6H7Cl/c1-3-4-5-6(2)7/h3-4H,1H2,2H3
InChIKeyXGXSYRUMLGBZLY-UHFFFAOYSA-N
XLogP2.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.57
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-methylhepta-1,3,4,6-tetraene
CID 156766349
1-bromo-3-chlorobuta-1,2-diene
CID 56991166
2-bromo-3-fluorohepta-1,3,4,6-tetraene
CID 145477089
buta-1,3-diene;bis(2-methylprop-1-ene)
CID 157325462
(3E)-3,4-dichloropenta-1,3-diene
CID 167302623
3,4-dichloropenta-1,3-diene
CID 91053470
methyl 3-chlorobuta-1,2-diene-1-sulfinate
CID 134879776
(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane
CID 143207837
acetyl chloride;penta-1,3-diene
CID 175604931
chloroethene;2-methylprop-1-ene
CID 87141348
3-chloro-4-methylhexa-1,3,5-triene
CID 123411811
2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile
CID 174816161

Frequently Asked Questions

What is the IUPAC name of 5-chlorohexa-1,3,4-triene?
The IUPAC name of 5-chlorohexa-1,3,4-triene (CID 123521663) is 5-chlorohexa-1,3,4-triene.
What is the SMILES notation for 5-chlorohexa-1,3,4-triene?
The canonical SMILES for 5-chlorohexa-1,3,4-triene is C=CC=C=C(C)Cl.
What is the InChIKey of 5-chlorohexa-1,3,4-triene?
The InChIKey is XGXSYRUMLGBZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl/c1-3-4-5-6(2)7/h3-4H,1H2,2H3.
What are the key properties of 5-chlorohexa-1,3,4-triene?
5-chlorohexa-1,3,4-triene has a molecular weight of 114.57 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorohexa-1,3,4-triene is sourced from PubChem (CID 123521663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).