(2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene

C12H12Cl2 — CID 54168823

IUPAC(2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESClC=C(Cl)C1C=C[C@H]2C3C=CC(C3)C12
InChIInChI=1S/C12H12Cl2/c13-6-11(14)10-4-3-9-7-1-2-8(5-7)12(9)10/h1-4,6-10,12H,5H2/t7?,8?,9-,10?,12?/m0/s1
InChIKeyOTOOSVNPHWOGIO-QHFZNNSSSA-N
MW227.13 g/mol
LogP3.93
Rot. Bonds1

About (2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene

(2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 54168823) has the molecular formula C12H12Cl2 and a molecular weight of 227.13 g/mol. Its IUPAC name is (2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name(2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID54168823
Molecular FormulaC12H12Cl2
Molecular Weight227.13 g/mol
Exact Mass226.03
IUPAC Name(2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESClC=C(Cl)C1C=C[C@H]2C3C=CC(C3)C12
InChIInChI=1S/C12H12Cl2/c13-6-11(14)10-4-3-9-7-1-2-8(5-7)12(9)10/h1-4,6-10,12H,5H2/t7?,8?,9-,10?,12?/m0/s1
InChIKeyOTOOSVNPHWOGIO-QHFZNNSSSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of (2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene (CID 54168823) is (2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for (2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for (2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene is ClC=C(Cl)C1C=C[C@H]2C3C=CC(C3)C12.
What is the InChIKey of (2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is OTOOSVNPHWOGIO-QHFZNNSSSA-N. The full InChI is InChI=1S/C12H12Cl2/c13-6-11(14)10-4-3-9-7-1-2-8(5-7)12(9)10/h1-4,6-10,12H,5H2/t7?,8?,9-,10?,12?/m0/s1.
What are the key properties of (2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene?
(2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 227.13 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(1,2-dichloroethenyl)tricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 54168823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).