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

C13H12 — CID 11095035

IUPAC(1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1c3ccccc3[C@H]12
InChIInChI=1S/C13H12/c1-2-4-11-10(3-1)12-8-5-6-9(7-8)13(11)12/h1-6,8-9,12-13H,7H2/t8-,9+,12+,13-
InChIKeyQEJLOYGOJABAKP-JDNZLRHBSA-N
MW168.24 g/mol
LogP3.07
Rot. Bonds

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

(1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene (PubChem CID 11095035) has the molecular formula C13H12 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene.

Molecular Properties

Compound Name(1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
PubChem CID11095035
Molecular FormulaC13H12
Molecular Weight168.24 g/mol
Exact Mass168.09
IUPAC Name(1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1c3ccccc3[C@H]12
InChIInChI=1S/C13H12/c1-2-4-11-10(3-1)12-8-5-6-9(7-8)13(11)12/h1-6,8-9,12-13H,7H2/t8-,9+,12+,13-
InChIKeyQEJLOYGOJABAKP-JDNZLRHBSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[3-[2-(methylamino)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]aniline
CID 139890015
(1R,2S,13R,14R)-pentacyclo[12.2.1.02,13.03,12.04,9]heptadeca-3(12),4,6,8,10,15-hexaene
CID 154715457
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,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633
(1R,2S,3R,10R,11R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-diol
CID 100934391
5-bromo-6-phenylbicyclo[2.2.1]hept-2-ene
CID 67143364
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene
CID 98514313
3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68970816
3-(2-chlorophenyl)-N-hydroxybicyclo[2.2.1]hept-5-en-2-amine oxide
CID 22210063
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene?
The IUPAC name of (1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene (CID 11095035) is (1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene.
What is the SMILES notation for (1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene?
The canonical SMILES for (1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene is C1=C[C@H]2C[C@@H]1[C@H]1c3ccccc3[C@H]12.
What is the InChIKey of (1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene?
The InChIKey is QEJLOYGOJABAKP-JDNZLRHBSA-N. The full InChI is InChI=1S/C13H12/c1-2-4-11-10(3-1)12-8-5-6-9(7-8)13(11)12/h1-6,8-9,12-13H,7H2/t8-,9+,12+,13-.
What are the key properties of (1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene?
(1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene has a molecular weight of 168.24 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene is sourced from PubChem (CID 11095035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).