1-(chloromethyl)cyclohepta-1,3,5-triene

C8H9Cl — CID 12899029

IUPAC1-(chloromethyl)cyclohepta-1,3,5-triene
SMILESClCC1=CC=CC=CC1
InChIInChI=1S/C8H9Cl/c9-7-8-5-3-1-2-4-6-8/h1-5H,6-7H2
InChIKeyVMSWDFOJGMBPPA-UHFFFAOYSA-N
MW140.61 g/mol
LogP2.67
Rot. Bonds1

About 1-(chloromethyl)cyclohepta-1,3,5-triene

1-(chloromethyl)cyclohepta-1,3,5-triene (PubChem CID 12899029) has the molecular formula C8H9Cl and a molecular weight of 140.61 g/mol. Its IUPAC name is 1-(chloromethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-(chloromethyl)cyclohepta-1,3,5-triene
PubChem CID12899029
Molecular FormulaC8H9Cl
Molecular Weight140.61 g/mol
Exact Mass140.04
IUPAC Name1-(chloromethyl)cyclohepta-1,3,5-triene
SMILESClCC1=CC=CC=CC1
InChIInChI=1S/C8H9Cl/c9-7-8-5-3-1-2-4-6-8/h1-5H,6-7H2
InChIKeyVMSWDFOJGMBPPA-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.61
LogP ≤ 52.67
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-(chloromethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 1-(chloromethyl)cyclohepta-1,3,5-triene (CID 12899029) is 1-(chloromethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 1-(chloromethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 1-(chloromethyl)cyclohepta-1,3,5-triene is ClCC1=CC=CC=CC1.
What is the InChIKey of 1-(chloromethyl)cyclohepta-1,3,5-triene?
The InChIKey is VMSWDFOJGMBPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl/c9-7-8-5-3-1-2-4-6-8/h1-5H,6-7H2.
What are the key properties of 1-(chloromethyl)cyclohepta-1,3,5-triene?
1-(chloromethyl)cyclohepta-1,3,5-triene has a molecular weight of 140.61 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 12899029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).