7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine

C6H9N3O — CID 46944911

IUPAC7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine
SMILESCC1=NNCC2CON=C12
InChIInChI=1S/C6H9N3O/c1-4-6-5(2-7-8-4)3-10-9-6/h5,7H,2-3H2,1H3
InChIKeyKZYDGFYHMXSQRY-UHFFFAOYSA-N
MW139.16 g/mol
LogP-0.03
Rot. Bonds

About 7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine

7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine (PubChem CID 46944911) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine
PubChem CID46944911
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine
SMILESCC1=NNCC2CON=C12
InChIInChI=1S/C6H9N3O/c1-4-6-5(2-7-8-4)3-10-9-6/h5,7H,2-3H2,1H3
InChIKeyKZYDGFYHMXSQRY-UHFFFAOYSA-N
XLogP-0.03
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine?
The IUPAC name of 7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine (CID 46944911) is 7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine.
What is the SMILES notation for 7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine?
The canonical SMILES for 7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine is CC1=NNCC2CON=C12.
What is the InChIKey of 7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine?
The InChIKey is KZYDGFYHMXSQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-4-6-5(2-7-8-4)3-10-9-6/h5,7H,2-3H2,1H3.
What are the key properties of 7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine?
7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine has a molecular weight of 139.16 g/mol, XLogP of -0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[3,4-d]pyridazine is sourced from PubChem (CID 46944911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).