5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

C9H6ClNO — CID 86071028

IUPAC5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESClc1cc2c(cn1)C1C=CC2O1
InChIInChI=1S/C9H6ClNO/c10-9-3-5-6(4-11-9)8-2-1-7(5)12-8/h1-4,7-8H
InChIKeyAFFNETYSNRRZIW-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.42
Rot. Bonds

About 5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (PubChem CID 86071028) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.

Molecular Properties

Compound Name5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
PubChem CID86071028
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESClc1cc2c(cn1)C1C=CC2O1
InChIInChI=1S/C9H6ClNO/c10-9-3-5-6(4-11-9)8-2-1-7(5)12-8/h1-4,7-8H
InChIKeyAFFNETYSNRRZIW-UHFFFAOYSA-N
XLogP2.42
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The IUPAC name of 5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (CID 86071028) is 5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.
What is the SMILES notation for 5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The canonical SMILES for 5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is Clc1cc2c(cn1)C1C=CC2O1.
What is the InChIKey of 5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The InChIKey is AFFNETYSNRRZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-9-3-5-6(4-11-9)8-2-1-7(5)12-8/h1-4,7-8H.
What are the key properties of 5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene has a molecular weight of 179.61 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is sourced from PubChem (CID 86071028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).