2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene

C7H7Cl3 — CID 154444632

IUPAC2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene
SMILESClCC1(Cl)C=CC(Cl)=CC1
InChIInChI=1S/C7H7Cl3/c8-5-7(10)3-1-6(9)2-4-7/h1-3H,4-5H2
InChIKeyJSOKQUGAHOSRLB-UHFFFAOYSA-N
MW197.49 g/mol
LogP3.29
Rot. Bonds1

About 2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene

2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene (PubChem CID 154444632) has the molecular formula C7H7Cl3 and a molecular weight of 197.49 g/mol. Its IUPAC name is 2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene
PubChem CID154444632
Molecular FormulaC7H7Cl3
Molecular Weight197.49 g/mol
Exact Mass195.96
IUPAC Name2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene
SMILESClCC1(Cl)C=CC(Cl)=CC1
InChIInChI=1S/C7H7Cl3/c8-5-7(10)3-1-6(9)2-4-7/h1-3H,4-5H2
InChIKeyJSOKQUGAHOSRLB-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene (CID 154444632) is 2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene is ClCC1(Cl)C=CC(Cl)=CC1.
What is the InChIKey of 2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene?
The InChIKey is JSOKQUGAHOSRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl3/c8-5-7(10)3-1-6(9)2-4-7/h1-3H,4-5H2.
What are the key properties of 2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene?
2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene has a molecular weight of 197.49 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-5-(chloromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 154444632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).