3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

C12H9Cl2NO2 — CID 2785059

IUPAC3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESO=C1c2cccc3c2N(CCC3)C(=O)C1(Cl)Cl
InChIInChI=1S/C12H9Cl2NO2/c13-12(14)10(16)8-5-1-3-7-4-2-6-15(9(7)8)11(12)17/h1,3,5H,2,4,6H2
InChIKeyKLZLDDNLEVACMY-UHFFFAOYSA-N
MW270.11 g/mol
LogP2.34
Rot. Bonds

About 3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (PubChem CID 2785059) has the molecular formula C12H9Cl2NO2 and a molecular weight of 270.11 g/mol. Its IUPAC name is 3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.

Molecular Properties

Compound Name3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
PubChem CID2785059
Molecular FormulaC12H9Cl2NO2
Molecular Weight270.11 g/mol
Exact Mass269.00
IUPAC Name3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESO=C1c2cccc3c2N(CCC3)C(=O)C1(Cl)Cl
InChIInChI=1S/C12H9Cl2NO2/c13-12(14)10(16)8-5-1-3-7-4-2-6-15(9(7)8)11(12)17/h1,3,5H,2,4,6H2
InChIKeyKLZLDDNLEVACMY-UHFFFAOYSA-N
XLogP2.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The IUPAC name of 3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (CID 2785059) is 3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.
What is the SMILES notation for 3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The canonical SMILES for 3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is O=C1c2cccc3c2N(CCC3)C(=O)C1(Cl)Cl.
What is the InChIKey of 3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The InChIKey is KLZLDDNLEVACMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2/c13-12(14)10(16)8-5-1-3-7-4-2-6-15(9(7)8)11(12)17/h1,3,5H,2,4,6H2.
What are the key properties of 3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione has a molecular weight of 270.11 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is sourced from PubChem (CID 2785059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).