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

C16H20N4O2 — CID 162442325

IUPAC8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCn1cc(N2CCOC3(C=C(C#N)C(=O)C(C)(C)C3)C2)cn1
InChIInChI=1S/C16H20N4O2/c1-15(2)10-16(6-12(7-17)14(15)21)11-20(4-5-22-16)13-8-18-19(3)9-13/h6,8-9H,4-5,10-11H2,1-3H3
InChIKeyZQFXRHRGKIWTJC-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.44
Rot. Bonds1

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

8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (PubChem CID 162442325) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.

Molecular Properties

Compound Name8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
PubChem CID162442325
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCn1cc(N2CCOC3(C=C(C#N)C(=O)C(C)(C)C3)C2)cn1
InChIInChI=1S/C16H20N4O2/c1-15(2)10-16(6-12(7-17)14(15)21)11-20(4-5-22-16)13-8-18-19(3)9-13/h6,8-9H,4-5,10-11H2,1-3H3
InChIKeyZQFXRHRGKIWTJC-UHFFFAOYSA-N
XLogP1.44
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The IUPAC name of 8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (CID 162442325) is 8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.
What is the SMILES notation for 8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The canonical SMILES for 8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is Cn1cc(N2CCOC3(C=C(C#N)C(=O)C(C)(C)C3)C2)cn1.
What is the InChIKey of 8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The InChIKey is ZQFXRHRGKIWTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-15(2)10-16(6-12(7-17)14(15)21)11-20(4-5-22-16)13-8-18-19(3)9-13/h6,8-9H,4-5,10-11H2,1-3H3.
What are the key properties of 8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is sourced from PubChem (CID 162442325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).