2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile

C9H12Cl2N2 — CID 130020815

IUPAC2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile
SMILESN#CN1C2CCC(Cl)C1CCC2Cl
InChIInChI=1S/C9H12Cl2N2/c10-6-1-3-8-7(11)2-4-9(6)13(8)5-12/h6-9H,1-4H2
InChIKeyFTOVKGDTNBLNBQ-UHFFFAOYSA-N
MW219.11 g/mol
LogP2.31
Rot. Bonds

About 2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile

2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile (PubChem CID 130020815) has the molecular formula C9H12Cl2N2 and a molecular weight of 219.11 g/mol. Its IUPAC name is 2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile.

Molecular Properties

Compound Name2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile
PubChem CID130020815
Molecular FormulaC9H12Cl2N2
Molecular Weight219.11 g/mol
Exact Mass218.04
IUPAC Name2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile
SMILESN#CN1C2CCC(Cl)C1CCC2Cl
InChIInChI=1S/C9H12Cl2N2/c10-6-1-3-8-7(11)2-4-9(6)13(8)5-12/h6-9H,1-4H2
InChIKeyFTOVKGDTNBLNBQ-UHFFFAOYSA-N
XLogP2.31
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.11
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile?
The IUPAC name of 2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile (CID 130020815) is 2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile.
What is the SMILES notation for 2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile?
The canonical SMILES for 2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile is N#CN1C2CCC(Cl)C1CCC2Cl.
What is the InChIKey of 2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile?
The InChIKey is FTOVKGDTNBLNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2/c10-6-1-3-8-7(11)2-4-9(6)13(8)5-12/h6-9H,1-4H2.
What are the key properties of 2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile?
2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile has a molecular weight of 219.11 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-9-azabicyclo[3.3.1]nonane-9-carbonitrile is sourced from PubChem (CID 130020815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).