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

C8H9Cl3 — CID 170558311

IUPAC1,5-dichloro-2-(chloromethyl)-5-methylcyclohexa-1,3-diene
SMILESCC1(Cl)C=CC(CCl)=C(Cl)C1
InChIInChI=1S/C8H9Cl3/c1-8(11)3-2-6(5-9)7(10)4-8/h2-3H,4-5H2,1H3
InChIKeyGDKLCSJPCONIKU-UHFFFAOYSA-N
MW211.52 g/mol
LogP3.68
Rot. Bonds1

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

1,5-dichloro-2-(chloromethyl)-5-methylcyclohexa-1,3-diene (PubChem CID 170558311) has the molecular formula C8H9Cl3 and a molecular weight of 211.52 g/mol. Its IUPAC name is 1,5-dichloro-2-(chloromethyl)-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dichloro-2-(chloromethyl)-5-methylcyclohexa-1,3-diene
PubChem CID170558311
Molecular FormulaC8H9Cl3
Molecular Weight211.52 g/mol
Exact Mass209.98
IUPAC Name1,5-dichloro-2-(chloromethyl)-5-methylcyclohexa-1,3-diene
SMILESCC1(Cl)C=CC(CCl)=C(Cl)C1
InChIInChI=1S/C8H9Cl3/c1-8(11)3-2-6(5-9)7(10)4-8/h2-3H,4-5H2,1H3
InChIKeyGDKLCSJPCONIKU-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.52
LogP ≤ 53.68
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 1,5-dichloro-2-(chloromethyl)-5-methylcyclohexa-1,3-diene?
The IUPAC name of 1,5-dichloro-2-(chloromethyl)-5-methylcyclohexa-1,3-diene (CID 170558311) is 1,5-dichloro-2-(chloromethyl)-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dichloro-2-(chloromethyl)-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 1,5-dichloro-2-(chloromethyl)-5-methylcyclohexa-1,3-diene is CC1(Cl)C=CC(CCl)=C(Cl)C1.
What is the InChIKey of 1,5-dichloro-2-(chloromethyl)-5-methylcyclohexa-1,3-diene?
The InChIKey is GDKLCSJPCONIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl3/c1-8(11)3-2-6(5-9)7(10)4-8/h2-3H,4-5H2,1H3.
What are the key properties of 1,5-dichloro-2-(chloromethyl)-5-methylcyclohexa-1,3-diene?
1,5-dichloro-2-(chloromethyl)-5-methylcyclohexa-1,3-diene has a molecular weight of 211.52 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2-(chloromethyl)-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 170558311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).