(1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane

C9H16ClN — CID 67837478

IUPAC(1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane
SMILESCN1[C@@H]2CCC[C@H]1CC(Cl)C2
InChIInChI=1S/C9H16ClN/c1-11-8-3-2-4-9(11)6-7(10)5-8/h7-9H,2-6H2,1H3/t7?,8-,9+
InChIKeyFCPDXSASKYNKDJ-CBLAIPOGSA-N
MW173.69 g/mol
LogP2.24
Rot. Bonds

About (1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane

(1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane (PubChem CID 67837478) has the molecular formula C9H16ClN and a molecular weight of 173.69 g/mol. Its IUPAC name is (1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane
PubChem CID67837478
Molecular FormulaC9H16ClN
Molecular Weight173.69 g/mol
Exact Mass173.10
IUPAC Name(1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane
SMILESCN1[C@@H]2CCC[C@H]1CC(Cl)C2
InChIInChI=1S/C9H16ClN/c1-11-8-3-2-4-9(11)6-7(10)5-8/h7-9H,2-6H2,1H3/t7?,8-,9+
InChIKeyFCPDXSASKYNKDJ-CBLAIPOGSA-N
XLogP2.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.69
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane (CID 67837478) is (1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane is CN1[C@@H]2CCC[C@H]1CC(Cl)C2.
What is the InChIKey of (1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane?
The InChIKey is FCPDXSASKYNKDJ-CBLAIPOGSA-N. The full InChI is InChI=1S/C9H16ClN/c1-11-8-3-2-4-9(11)6-7(10)5-8/h7-9H,2-6H2,1H3/t7?,8-,9+.
What are the key properties of (1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane?
(1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane has a molecular weight of 173.69 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-chloro-9-methyl-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 67837478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).