12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene

C12H8ClNO — CID 70624212

IUPAC12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene
SMILESClCc1cnc2occ3cccc-3c2c1
InChIInChI=1S/C12H8ClNO/c13-5-8-4-11-10-3-1-2-9(10)7-15-12(11)14-6-8/h1-4,6-7H,5H2
InChIKeyFDGUEQXFQAFQAZ-UHFFFAOYSA-N
MW217.66 g/mol
LogP3.67
Rot. Bonds1

About 12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene

12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 70624212) has the molecular formula C12H8ClNO and a molecular weight of 217.66 g/mol. Its IUPAC name is 12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID70624212
Molecular FormulaC12H8ClNO
Molecular Weight217.66 g/mol
Exact Mass217.03
IUPAC Name12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene
SMILESClCc1cnc2occ3cccc-3c2c1
InChIInChI=1S/C12H8ClNO/c13-5-8-4-11-10-3-1-2-9(10)7-15-12(11)14-6-8/h1-4,6-7H,5H2
InChIKeyFDGUEQXFQAFQAZ-UHFFFAOYSA-N
XLogP3.67
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene (CID 70624212) is 12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene is ClCc1cnc2occ3cccc-3c2c1.
What is the InChIKey of 12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is FDGUEQXFQAFQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO/c13-5-8-4-11-10-3-1-2-9(10)7-15-12(11)14-6-8/h1-4,6-7H,5H2.
What are the key properties of 12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene?
12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 217.66 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(chloromethyl)-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 70624212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).