(5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile

C18H18N2O2 — CID 175904166

IUPAC(5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]12CCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C18H18N2O2/c1-17(2)15(21)14(11-19)10-18(17)8-9-20(12-18)16(22)13-6-4-3-5-7-13/h3-7,10H,8-9,12H2,1-2H3/t18-/m0/s1
InChIKeyZITJJDBPVYYVAY-SFHVURJKSA-N
MW294.35 g/mol
LogP2.58
Rot. Bonds1

About (5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile

(5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile (PubChem CID 175904166) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile.

Molecular Properties

Compound Name(5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile
PubChem CID175904166
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]12CCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C18H18N2O2/c1-17(2)15(21)14(11-19)10-18(17)8-9-20(12-18)16(22)13-6-4-3-5-7-13/h3-7,10H,8-9,12H2,1-2H3/t18-/m0/s1
InChIKeyZITJJDBPVYYVAY-SFHVURJKSA-N
XLogP2.58
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162442130
tert-butyl 7-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate
CID 162441717
1-benzoyl-4-hydroxypiperidine-4-carbonitrile
CID 13284424
(5S)-2-(3-cyano-4-fluorobenzoyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024197
1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile
CID 90650999
(5R)-9,9-dimethyl-8-oxo-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024082
(5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024011
2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162441970
1-benzoyl-4-methylpiperidine-4-carbothioamide
CID 107160872
(3-hydroxy-4,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115269824
(5S)-2-[1-(difluoromethyl)pyrazole-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024193
N-benzyl-1-(4-cyanobenzoyl)-4-methylpiperidine-4-carboxamide
CID 46326816

Frequently Asked Questions

What is the IUPAC name of (5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile?
The IUPAC name of (5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile (CID 175904166) is (5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile.
What is the SMILES notation for (5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile?
The canonical SMILES for (5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]12CCN(C(=O)c1ccccc1)C2.
What is the InChIKey of (5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile?
The InChIKey is ZITJJDBPVYYVAY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-17(2)15(21)14(11-19)10-18(17)8-9-20(12-18)16(22)13-6-4-3-5-7-13/h3-7,10H,8-9,12H2,1-2H3/t18-/m0/s1.
What are the key properties of (5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile?
(5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile has a molecular weight of 294.35 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.4]non-6-ene-7-carbonitrile is sourced from PubChem (CID 175904166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).