(1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile

C17H17NO2 — CID 162442309

IUPAC(1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
SMILESC[C@@H]1OC2(C=C(C#N)C(=O)C(C)(C)C2)c2ccccc21
InChIInChI=1S/C17H17NO2/c1-11-13-6-4-5-7-14(13)17(20-11)8-12(9-18)15(19)16(2,3)10-17/h4-8,11H,10H2,1-3H3/t11-,17?/m0/s1
InChIKeyKUFOUZCTVNBSHY-PIJUOJQZSA-N
MW267.33 g/mol
LogP3.42
Rot. Bonds

About (1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile

(1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile (PubChem CID 162442309) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile.

Molecular Properties

Compound Name(1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
PubChem CID162442309
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
SMILESC[C@@H]1OC2(C=C(C#N)C(=O)C(C)(C)C2)c2ccccc21
InChIInChI=1S/C17H17NO2/c1-11-13-6-4-5-7-14(13)17(20-11)8-12(9-18)15(19)16(2,3)10-17/h4-8,11H,10H2,1-3H3/t11-,17?/m0/s1
InChIKeyKUFOUZCTVNBSHY-PIJUOJQZSA-N
XLogP3.42
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
CID 162441632
1'-ethyl-5,5-dimethyl-2',6-dioxospiro[cyclohexene-3,3'-indole]-1-carbonitrile
CID 170110102
3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile
CID 162441856
5',5'-dimethyl-1-methylphosphanyl-6'-oxospiro[6,7-dihydropyrano[3,4-d]imidazole-4,3'-cyclohexene]-1'-carbonitrile
CID 170112980
3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile
CID 166945731
2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162442130
3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile
CID 162442087
3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile
CID 162442238
3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile
CID 123309217
8,8-dimethyl-7-oxo-2-(2-oxochromene-3-carbonyl)-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162442230
2-(cyclobutanecarbonyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162442103
2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162441800

Frequently Asked Questions

What is the IUPAC name of (1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile?
The IUPAC name of (1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile (CID 162442309) is (1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile.
What is the SMILES notation for (1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile?
The canonical SMILES for (1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile is C[C@@H]1OC2(C=C(C#N)C(=O)C(C)(C)C2)c2ccccc21.
What is the InChIKey of (1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile?
The InChIKey is KUFOUZCTVNBSHY-PIJUOJQZSA-N. The full InChI is InChI=1S/C17H17NO2/c1-11-13-6-4-5-7-14(13)17(20-11)8-12(9-18)15(19)16(2,3)10-17/h4-8,11H,10H2,1-3H3/t11-,17?/m0/s1.
What are the key properties of (1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile?
(1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile is sourced from PubChem (CID 162442309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).