5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one

C10H12ClN3O2 — CID 98849634

IUPAC5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N[C@H]2C[C@H]3CC[C@H]2O3)c1Cl
InChIInChI=1S/C10H12ClN3O2/c11-9-7(4-12-14-10(9)15)13-6-3-5-1-2-8(6)16-5/h4-6,8H,1-3H2,(H2,13,14,15)/t5-,6+,8-/m1/s1
InChIKeyPTOGPLZJPWFPBI-GKROBHDKSA-N
MW241.68 g/mol
LogP1.16
Rot. Bonds2

About 5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one

5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one (PubChem CID 98849634) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is 5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one
PubChem CID98849634
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Name5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N[C@H]2C[C@H]3CC[C@H]2O3)c1Cl
InChIInChI=1S/C10H12ClN3O2/c11-9-7(4-12-14-10(9)15)13-6-3-5-1-2-8(6)16-5/h4-6,8H,1-3H2,(H2,13,14,15)/t5-,6+,8-/m1/s1
InChIKeyPTOGPLZJPWFPBI-GKROBHDKSA-N
XLogP1.16
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one (CID 98849634) is 5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one is O=c1[nH]ncc(N[C@H]2C[C@H]3CC[C@H]2O3)c1Cl.
What is the InChIKey of 5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one?
The InChIKey is PTOGPLZJPWFPBI-GKROBHDKSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c11-9-7(4-12-14-10(9)15)13-6-3-5-1-2-8(6)16-5/h4-6,8H,1-3H2,(H2,13,14,15)/t5-,6+,8-/m1/s1.
What are the key properties of 5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one?
5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one has a molecular weight of 241.68 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 98849634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).