3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene

C10H11Cl — CID 583131

IUPAC3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene
SMILESClC1=CC2CC3C=CC1C3C2
InChIInChI=1S/C10H11Cl/c11-10-5-6-3-7-1-2-8(10)9(7)4-6/h1-2,5-9H,3-4H2
InChIKeyKJZHQLPIHWRCCB-UHFFFAOYSA-N
MW166.65 g/mol
LogP2.95
Rot. Bonds

About 3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene

3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene (PubChem CID 583131) has the molecular formula C10H11Cl and a molecular weight of 166.65 g/mol. Its IUPAC name is 3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene.

Molecular Properties

Compound Name3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene
PubChem CID583131
Molecular FormulaC10H11Cl
Molecular Weight166.65 g/mol
Exact Mass166.05
IUPAC Name3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene
SMILESClC1=CC2CC3C=CC1C3C2
InChIInChI=1S/C10H11Cl/c11-10-5-6-3-7-1-2-8(10)9(7)4-6/h1-2,5-9H,3-4H2
InChIKeyKJZHQLPIHWRCCB-UHFFFAOYSA-N
XLogP2.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.65
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene?
The IUPAC name of 3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene (CID 583131) is 3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene.
What is the SMILES notation for 3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene?
The canonical SMILES for 3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene is ClC1=CC2CC3C=CC1C3C2.
What is the InChIKey of 3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene?
The InChIKey is KJZHQLPIHWRCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl/c11-10-5-6-3-7-1-2-8(10)9(7)4-6/h1-2,5-9H,3-4H2.
What are the key properties of 3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene?
3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene has a molecular weight of 166.65 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorotricyclo[5.2.1.04,8]deca-2,5-diene is sourced from PubChem (CID 583131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).