3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

C10H7ClO — CID 15062458

IUPAC3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESClc1cccc2c1C1C=CC2O1
InChIInChI=1S/C10H7ClO/c11-7-3-1-2-6-8-4-5-9(12-8)10(6)7/h1-5,8-9H
InChIKeyKYBMHUDUZPPNTN-UHFFFAOYSA-N
MW178.62 g/mol
LogP3.02
Rot. Bonds

About 3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (PubChem CID 15062458) has the molecular formula C10H7ClO and a molecular weight of 178.62 g/mol. Its IUPAC name is 3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
PubChem CID15062458
Molecular FormulaC10H7ClO
Molecular Weight178.62 g/mol
Exact Mass178.02
IUPAC Name3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESClc1cccc2c1C1C=CC2O1
InChIInChI=1S/C10H7ClO/c11-7-3-1-2-6-8-4-5-9(12-8)10(6)7/h1-5,8-9H
InChIKeyKYBMHUDUZPPNTN-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The IUPAC name of 3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (CID 15062458) is 3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.
What is the SMILES notation for 3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The canonical SMILES for 3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is Clc1cccc2c1C1C=CC2O1.
What is the InChIKey of 3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The InChIKey is KYBMHUDUZPPNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO/c11-7-3-1-2-6-8-4-5-9(12-8)10(6)7/h1-5,8-9H.
What are the key properties of 3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene has a molecular weight of 178.62 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 15062458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).