2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone

C13H19N5O2 — CID 62242764

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone
SMILESNNc1ccc(C(=O)N2CCOC3CCCCC32)nn1
InChIInChI=1S/C13H19N5O2/c14-15-12-6-5-9(16-17-12)13(19)18-7-8-20-11-4-2-1-3-10(11)18/h5-6,10-11H,1-4,7-8,14H2,(H,15,17)
InChIKeyWEDRBXSAUZGNAP-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.55
Rot. Bonds2

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone (PubChem CID 62242764) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone
PubChem CID62242764
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone
SMILESNNc1ccc(C(=O)N2CCOC3CCCCC32)nn1
InChIInChI=1S/C13H19N5O2/c14-15-12-6-5-9(16-17-12)13(19)18-7-8-20-11-4-2-1-3-10(11)18/h5-6,10-11H,1-4,7-8,14H2,(H,15,17)
InChIKeyWEDRBXSAUZGNAP-UHFFFAOYSA-N
XLogP0.55
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone (CID 62242764) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone is NNc1ccc(C(=O)N2CCOC3CCCCC32)nn1.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone?
The InChIKey is WEDRBXSAUZGNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c14-15-12-6-5-9(16-17-12)13(19)18-7-8-20-11-4-2-1-3-10(11)18/h5-6,10-11H,1-4,7-8,14H2,(H,15,17).
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone has a molecular weight of 277.33 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone is sourced from PubChem (CID 62242764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).