(1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane

C11H15Cl2N — CID 53343189

IUPAC(1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane
SMILESC#CCN1[C@H]2CC[C@H](Cl)[C@@H]1CC[C@H]2Cl
InChIInChI=1S/C11H15Cl2N/c1-2-7-14-10-5-3-8(12)11(14)6-4-9(10)13/h1,8-11H,3-7H2/t8-,9+,10-,11-/m0/s1
InChIKeyKWARUVYCNWECFK-VLEAKVRGSA-N
MW232.15 g/mol
LogP2.46
Rot. Bonds1

About (1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane

(1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane (PubChem CID 53343189) has the molecular formula C11H15Cl2N and a molecular weight of 232.15 g/mol. Its IUPAC name is (1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane
PubChem CID53343189
Molecular FormulaC11H15Cl2N
Molecular Weight232.15 g/mol
Exact Mass231.06
IUPAC Name(1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane
SMILESC#CCN1[C@H]2CC[C@H](Cl)[C@@H]1CC[C@H]2Cl
InChIInChI=1S/C11H15Cl2N/c1-2-7-14-10-5-3-8(12)11(14)6-4-9(10)13/h1,8-11H,3-7H2/t8-,9+,10-,11-/m0/s1
InChIKeyKWARUVYCNWECFK-VLEAKVRGSA-N
XLogP2.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane (CID 53343189) is (1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane is C#CCN1[C@H]2CC[C@H](Cl)[C@@H]1CC[C@H]2Cl.
What is the InChIKey of (1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane?
The InChIKey is KWARUVYCNWECFK-VLEAKVRGSA-N. The full InChI is InChI=1S/C11H15Cl2N/c1-2-7-14-10-5-3-8(12)11(14)6-4-9(10)13/h1,8-11H,3-7H2/t8-,9+,10-,11-/m0/s1.
What are the key properties of (1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane?
(1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane has a molecular weight of 232.15 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R)-2,6-dichloro-9-prop-2-ynyl-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 53343189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).