6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid

C14H18ClN3O2 — CID 79170050

IUPAC6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid
SMILESCN1C2CCC1CN(c1nc(Cl)ccc1C(=O)O)CC2
InChIInChI=1S/C14H18ClN3O2/c1-17-9-2-3-10(17)8-18(7-6-9)13-11(14(19)20)4-5-12(15)16-13/h4-5,9-10H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyOHZKVGIUVMXXPM-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.11
Rot. Bonds2

About 6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid

6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid (PubChem CID 79170050) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid
PubChem CID79170050
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid
SMILESCN1C2CCC1CN(c1nc(Cl)ccc1C(=O)O)CC2
InChIInChI=1S/C14H18ClN3O2/c1-17-9-2-3-10(17)8-18(7-6-9)13-11(14(19)20)4-5-12(15)16-13/h4-5,9-10H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyOHZKVGIUVMXXPM-UHFFFAOYSA-N
XLogP2.11
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid (CID 79170050) is 6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid is CN1C2CCC1CN(c1nc(Cl)ccc1C(=O)O)CC2.
What is the InChIKey of 6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid?
The InChIKey is OHZKVGIUVMXXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-17-9-2-3-10(17)8-18(7-6-9)13-11(14(19)20)4-5-12(15)16-13/h4-5,9-10H,2-3,6-8H2,1H3,(H,19,20).
What are the key properties of 6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid?
6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid has a molecular weight of 295.77 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79170050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).