2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone

C11H16Cl2N2O2 — CID 15535051

IUPAC2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESO=C(CCl)N1CC2CC(C1)CN(C(=O)CCl)C2
InChIInChI=1S/C11H16Cl2N2O2/c12-2-10(16)14-4-8-1-9(5-14)7-15(6-8)11(17)3-13/h8-9H,1-7H2
InChIKeyXLWYQCXXUXLYKH-UHFFFAOYSA-N
MW279.17 g/mol
LogP0.77
Rot. Bonds2

About 2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone

2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone (PubChem CID 15535051) has the molecular formula C11H16Cl2N2O2 and a molecular weight of 279.17 g/mol. Its IUPAC name is 2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
PubChem CID15535051
Molecular FormulaC11H16Cl2N2O2
Molecular Weight279.17 g/mol
Exact Mass278.06
IUPAC Name2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESO=C(CCl)N1CC2CC(C1)CN(C(=O)CCl)C2
InChIInChI=1S/C11H16Cl2N2O2/c12-2-10(16)14-4-8-1-9(5-14)7-15(6-8)11(17)3-13/h8-9H,1-7H2
InChIKeyXLWYQCXXUXLYKH-UHFFFAOYSA-N
XLogP0.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone (CID 15535051) is 2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone is O=C(CCl)N1CC2CC(C1)CN(C(=O)CCl)C2.
What is the InChIKey of 2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The InChIKey is XLWYQCXXUXLYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N2O2/c12-2-10(16)14-4-8-1-9(5-14)7-15(6-8)11(17)3-13/h8-9H,1-7H2.
What are the key properties of 2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone has a molecular weight of 279.17 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone is sourced from PubChem (CID 15535051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).