2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C14H16N4O2 — CID 80508660

IUPAC2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESN#Cc1ccnnc1N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C14H16N4O2/c15-8-10-3-4-16-17-14(10)18-11-1-2-12(18)6-9(5-11)7-13(19)20/h3-4,9,11-12H,1-2,5-7H2,(H,19,20)
InChIKeyURNWUMGSRSLVEU-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.57
Rot. Bonds3

About 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 80508660) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID80508660
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESN#Cc1ccnnc1N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C14H16N4O2/c15-8-10-3-4-16-17-14(10)18-11-1-2-12(18)6-9(5-11)7-13(19)20/h3-4,9,11-12H,1-2,5-7H2,(H,19,20)
InChIKeyURNWUMGSRSLVEU-UHFFFAOYSA-N
XLogP1.57
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 80508660) is 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is N#Cc1ccnnc1N1C2CCC1CC(CC(=O)O)C2.
What is the InChIKey of 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is URNWUMGSRSLVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-8-10-3-4-16-17-14(10)18-11-1-2-12(18)6-9(5-11)7-13(19)20/h3-4,9,11-12H,1-2,5-7H2,(H,19,20).
What are the key properties of 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 272.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 80508660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).