(1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene

C13H12Cl2 — CID 22216876

IUPAC(1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene
SMILESCl[C@@H]1[C@@H](Cl)[C@@H]2C[C@H]1[C@H]1c3ccccc3[C@@H]21
InChIInChI=1S/C13H12Cl2/c14-12-8-5-9(13(12)15)11-7-4-2-1-3-6(7)10(8)11/h1-4,8-13H,5H2/t8-,9+,10+,11-,12-,13-/m0/s1
InChIKeyCQVUHABFOFZCQA-QFHDERPTSA-N
MW239.14 g/mol
LogP3.73
Rot. Bonds

About (1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene

(1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene (PubChem CID 22216876) has the molecular formula C13H12Cl2 and a molecular weight of 239.14 g/mol. Its IUPAC name is (1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene.

Molecular Properties

Compound Name(1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene
PubChem CID22216876
Molecular FormulaC13H12Cl2
Molecular Weight239.14 g/mol
Exact Mass238.03
IUPAC Name(1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene
SMILESCl[C@@H]1[C@@H](Cl)[C@@H]2C[C@H]1[C@H]1c3ccccc3[C@@H]21
InChIInChI=1S/C13H12Cl2/c14-12-8-5-9(13(12)15)11-7-4-2-1-3-6(7)10(8)11/h1-4,8-13H,5H2/t8-,9+,10+,11-,12-,13-/m0/s1
InChIKeyCQVUHABFOFZCQA-QFHDERPTSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.14
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cycloheptane_2', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene
CID 11201002
(1S,8S,9R)-9,11-dichlorotricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 23270308
heptacyclo[16.6.0.02,9.03,8.010,17.011,16.019,24]tetracosa-3,5,7,11,13,15,19,21,23-nonaene
CID 101073246
[(1S,2S,9R,10R,11S,13R)-12-pentacyclo[8.3.1.02,9.03,8.011,13]tetradeca-3,5,7-trienyl]methanol
CID 15625267
(1R,8S)-11-chlorotricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 130699170
(1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
CID 11095035
2-(2,3-dichlorocyclopropyl)phenol
CID 69048040
(1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene
CID 102463756
(3S)-1,3-dimethyl-2,3-dihydro-1H-indene
CID 143951833
(1S,2S,9R,10R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
CID 11407490
(3S,4S,7S,8S)-hexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradeca-1(14),10,12-triene
CID 98158883
(1S,3S)-2-chloro-2,3-dihydro-1H-indene-1,3-diol
CID 10511719

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene?
The IUPAC name of (1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene (CID 22216876) is (1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene.
What is the SMILES notation for (1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene?
The canonical SMILES for (1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene is Cl[C@@H]1[C@@H](Cl)[C@@H]2C[C@H]1[C@H]1c3ccccc3[C@@H]21.
What is the InChIKey of (1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene?
The InChIKey is CQVUHABFOFZCQA-QFHDERPTSA-N. The full InChI is InChI=1S/C13H12Cl2/c14-12-8-5-9(13(12)15)11-7-4-2-1-3-6(7)10(8)11/h1-4,8-13H,5H2/t8-,9+,10+,11-,12-,13-/m0/s1.
What are the key properties of (1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene?
(1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene has a molecular weight of 239.14 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene is sourced from PubChem (CID 22216876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).