4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene

C9H13Cl — CID 55298467

IUPAC4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene
SMILESCC1=C(C)CC(CCl)=CC1
InChIInChI=1S/C9H13Cl/c1-7-3-4-9(6-10)5-8(7)2/h4H,3,5-6H2,1-2H3
InChIKeyYPJSZNDWINQUFA-UHFFFAOYSA-N
MW156.66 g/mol
LogP3.28
Rot. Bonds1

About 4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene

4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene (PubChem CID 55298467) has the molecular formula C9H13Cl and a molecular weight of 156.66 g/mol. Its IUPAC name is 4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene
PubChem CID55298467
Molecular FormulaC9H13Cl
Molecular Weight156.66 g/mol
Exact Mass156.07
IUPAC Name4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene
SMILESCC1=C(C)CC(CCl)=CC1
InChIInChI=1S/C9H13Cl/c1-7-3-4-9(6-10)5-8(7)2/h4H,3,5-6H2,1-2H3
InChIKeyYPJSZNDWINQUFA-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.66
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene?
The IUPAC name of 4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene (CID 55298467) is 4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene.
What is the SMILES notation for 4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene?
The canonical SMILES for 4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene is CC1=C(C)CC(CCl)=CC1.
What is the InChIKey of 4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene?
The InChIKey is YPJSZNDWINQUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl/c1-7-3-4-9(6-10)5-8(7)2/h4H,3,5-6H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene?
4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene has a molecular weight of 156.66 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,2-dimethylcyclohexa-1,4-diene is sourced from PubChem (CID 55298467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).