3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene

C17H15Cl2NO — CID 11493465

IUPAC3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene
SMILESClC1(Cl)N2c3ccccc3OCCCC21c1ccccc1
InChIInChI=1S/C17H15Cl2NO/c18-17(19)16(13-7-2-1-3-8-13)11-6-12-21-15-10-5-4-9-14(15)20(16)17/h1-5,7-10H,6,11-12H2
InChIKeyDLPZOONNVFVRCA-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.71
Rot. Bonds1

About 3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene

3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene (PubChem CID 11493465) has the molecular formula C17H15Cl2NO and a molecular weight of 320.22 g/mol. Its IUPAC name is 3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene
PubChem CID11493465
Molecular FormulaC17H15Cl2NO
Molecular Weight320.22 g/mol
Exact Mass319.05
IUPAC Name3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene
SMILESClC1(Cl)N2c3ccccc3OCCCC21c1ccccc1
InChIInChI=1S/C17H15Cl2NO/c18-17(19)16(13-7-2-1-3-8-13)11-6-12-21-15-10-5-4-9-14(15)20(16)17/h1-5,7-10H,6,11-12H2
InChIKeyDLPZOONNVFVRCA-UHFFFAOYSA-N
XLogP4.71
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene?
The IUPAC name of 3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene (CID 11493465) is 3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene.
What is the SMILES notation for 3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene?
The canonical SMILES for 3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene is ClC1(Cl)N2c3ccccc3OCCCC21c1ccccc1.
What is the InChIKey of 3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene?
The InChIKey is DLPZOONNVFVRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO/c18-17(19)16(13-7-2-1-3-8-13)11-6-12-21-15-10-5-4-9-14(15)20(16)17/h1-5,7-10H,6,11-12H2.
What are the key properties of 3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene?
3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene has a molecular weight of 320.22 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-4-phenyl-8-oxa-2-azatricyclo[7.4.0.02,4]trideca-1(13),9,11-triene is sourced from PubChem (CID 11493465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).