8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

C16H18N4O2 — CID 162441881

IUPAC8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(c1ccnnc1)CCO2
InChIInChI=1S/C16H18N4O2/c1-15(2)10-16(7-12(8-17)14(15)21)11-20(5-6-22-16)13-3-4-18-19-9-13/h3-4,7,9H,5-6,10-11H2,1-2H3
InChIKeyAIRFMKWKFLUWOK-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.50
Rot. Bonds1

About 8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (PubChem CID 162441881) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.

Molecular Properties

Compound Name8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
PubChem CID162441881
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(c1ccnnc1)CCO2
InChIInChI=1S/C16H18N4O2/c1-15(2)10-16(7-12(8-17)14(15)21)11-20(5-6-22-16)13-3-4-18-19-9-13/h3-4,7,9H,5-6,10-11H2,1-2H3
InChIKeyAIRFMKWKFLUWOK-UHFFFAOYSA-N
XLogP1.50
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The IUPAC name of 8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (CID 162441881) is 8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.
What is the SMILES notation for 8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The canonical SMILES for 8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CN(c1ccnnc1)CCO2.
What is the InChIKey of 8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The InChIKey is AIRFMKWKFLUWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-15(2)10-16(7-12(8-17)14(15)21)11-20(5-6-22-16)13-3-4-18-19-9-13/h3-4,7,9H,5-6,10-11H2,1-2H3.
What are the key properties of 8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile has a molecular weight of 298.35 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-9-oxo-4-pyridazin-4-yl-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is sourced from PubChem (CID 162441881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).