(1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C11H9ClO2 — CID 11908484

IUPAC(1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESO=C1C(Cl)=CC(=O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H9ClO2/c12-7-4-8(13)9-5-1-2-6(3-5)10(9)11(7)14/h1-2,4-6,9-10H,3H2/t5-,6+,9-,10+/m0/s1
InChIKeyLNRANVGBMBSCMY-FTEGDLIOSA-N
MW208.64 g/mol
LogP1.70
Rot. Bonds

About (1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 11908484) has the molecular formula C11H9ClO2 and a molecular weight of 208.64 g/mol. Its IUPAC name is (1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID11908484
Molecular FormulaC11H9ClO2
Molecular Weight208.64 g/mol
Exact Mass208.03
IUPAC Name(1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESO=C1C(Cl)=CC(=O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H9ClO2/c12-7-4-8(13)9-5-1-2-6(3-5)10(9)11(7)14/h1-2,4-6,9-10H,3H2/t5-,6+,9-,10+/m0/s1
InChIKeyLNRANVGBMBSCMY-FTEGDLIOSA-N
XLogP1.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione with MolForge

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Related Compounds

4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 5067256
(1R,2R,7R,8R)-4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 18556027
(1R,2R,7S,8R)-4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 124710424
(1S,7R)-5-hydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 55250645
(1R,2S,7R,8R)-4-piperidin-1-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 98524807
4-(2,4,5-trichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21071836
(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
(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
(3aR,3bS,6aR,7aS)-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 11480744
(1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 68543144
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633
(1R,2R,6S,7R)-4-[3-chloro-4-[(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 98407941

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 11908484) is (1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is O=C1C(Cl)=CC(=O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is LNRANVGBMBSCMY-FTEGDLIOSA-N. The full InChI is InChI=1S/C11H9ClO2/c12-7-4-8(13)9-5-1-2-6(3-5)10(9)11(7)14/h1-2,4-6,9-10H,3H2/t5-,6+,9-,10+/m0/s1.
What are the key properties of (1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 208.64 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,8R)-4-chlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 11908484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).