11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene

C13H16Cl3N — CID 88616184

IUPAC11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene
SMILESClC1=C(Cl)N(Cl)CC2CCCC3CCCC1=C32
InChIInChI=1S/C13H16Cl3N/c14-12-10-6-2-4-8-3-1-5-9(11(8)10)7-17(16)13(12)15/h8-9H,1-7H2
InChIKeyFSJRGLJOXGFISN-UHFFFAOYSA-N
MW292.64 g/mol
LogP5.00
Rot. Bonds

About 11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene

11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene (PubChem CID 88616184) has the molecular formula C13H16Cl3N and a molecular weight of 292.64 g/mol. Its IUPAC name is 11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene.

Molecular Properties

Compound Name11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene
PubChem CID88616184
Molecular FormulaC13H16Cl3N
Molecular Weight292.64 g/mol
Exact Mass291.03
IUPAC Name11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene
SMILESClC1=C(Cl)N(Cl)CC2CCCC3CCCC1=C32
InChIInChI=1S/C13H16Cl3N/c14-12-10-6-2-4-8-3-1-5-9(11(8)10)7-17(16)13(12)15/h8-9H,1-7H2
InChIKeyFSJRGLJOXGFISN-UHFFFAOYSA-N
XLogP5.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.64
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene?
The IUPAC name of 11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene (CID 88616184) is 11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene.
What is the SMILES notation for 11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene?
The canonical SMILES for 11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene is ClC1=C(Cl)N(Cl)CC2CCCC3CCCC1=C32.
What is the InChIKey of 11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene?
The InChIKey is FSJRGLJOXGFISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3N/c14-12-10-6-2-4-8-3-1-5-9(11(8)10)7-17(16)13(12)15/h8-9H,1-7H2.
What are the key properties of 11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene?
11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene has a molecular weight of 292.64 g/mol, XLogP of 5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12,13-trichloro-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),12-diene is sourced from PubChem (CID 88616184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).