(1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene

C12H11Cl — CID 125027624

IUPAC(1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene
SMILESClC1=C[C@@H]2[C@H]1[C@@H]1C=C/C=C\[C@@H]2C=C1
InChIInChI=1S/C12H11Cl/c13-11-7-10-8-3-1-2-4-9(6-5-8)12(10)11/h1-10,12H/b3-1-,4-2?/t8-,9-,10+,12-/m1/s1
InChIKeyGQWKGKPBZQJYJG-RTORGUGNSA-N
MW190.67 g/mol
LogP3.28
Rot. Bonds

About (1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene

(1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene (PubChem CID 125027624) has the molecular formula C12H11Cl and a molecular weight of 190.67 g/mol. Its IUPAC name is (1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene.

Molecular Properties

Compound Name(1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene
PubChem CID125027624
Molecular FormulaC12H11Cl
Molecular Weight190.67 g/mol
Exact Mass190.05
IUPAC Name(1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene
SMILESClC1=C[C@@H]2[C@H]1[C@@H]1C=C/C=C\[C@@H]2C=C1
InChIInChI=1S/C12H11Cl/c13-11-7-10-8-3-1-2-4-9(6-5-8)12(10)11/h1-10,12H/b3-1-,4-2?/t8-,9-,10+,12-/m1/s1
InChIKeyGQWKGKPBZQJYJG-RTORGUGNSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene?
The IUPAC name of (1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene (CID 125027624) is (1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene.
What is the SMILES notation for (1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene?
The canonical SMILES for (1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene is ClC1=C[C@@H]2[C@H]1[C@@H]1C=C/C=C\[C@@H]2C=C1.
What is the InChIKey of (1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene?
The InChIKey is GQWKGKPBZQJYJG-RTORGUGNSA-N. The full InChI is InChI=1S/C12H11Cl/c13-11-7-10-8-3-1-2-4-9(6-5-8)12(10)11/h1-10,12H/b3-1-,4-2?/t8-,9-,10+,12-/m1/s1.
What are the key properties of (1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene?
(1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene has a molecular weight of 190.67 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene is sourced from PubChem (CID 125027624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).