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

C17H17NO2 — CID 162441632

IUPAC1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
SMILESCC1OC2(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
InChIKeyKUFOUZCTVNBSHY-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.42
Rot. Bonds

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

1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile (PubChem CID 162441632) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile.

Molecular Properties

Compound Name1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
PubChem CID162441632
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
SMILESCC1OC2(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
InChIKeyKUFOUZCTVNBSHY-UHFFFAOYSA-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

6-chloro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
CID 162441701
3-Methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile
CID 154639804
3-Methoxy-5,5-dimethyl-3-(4-methylphenyl)-6-oxocyclohexene-1-carbonitrile
CID 151773547
Cyanophthalide
CID 11084153
4(2H)-Benzofuranone, 3,5,6,7-tetrahydro-6,6-dimethyl-2-phenyl-
CID 11390852
(3-Oxo-1,3-dihydro-2-benzofuran-1-yl)acetonitrile
CID 15268945
2,2-dimethyl-6-oxo-4-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3H-pyran-5-carbonitrile
CID 5467205
6,6-Dimethyl-4-oxo-2-(4-fluorophenyl)-2,3,4,5,6,7-hexahydro-1-benzofuran-3,3-dicarbonitrile
CID 138970339
6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile
CID 138970340
2-(4-Fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile
CID 138970348
2-(4-methyl-3-oxo-1H-2-benzofuran-1-yl)acetonitrile
CID 101955656
4-(3-oxo-1H-2-benzofuran-1-yl)benzonitrile
CID 11310888

Frequently Asked Questions

What is the IUPAC name of 1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile?
The IUPAC name of 1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile (CID 162441632) is 1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile.
What is the SMILES notation for 1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile?
The canonical SMILES for 1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile is CC1OC2(C=C(C#N)C(=O)C(C)(C)C2)c2ccccc21.
What is the InChIKey of 1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile?
The InChIKey is KUFOUZCTVNBSHY-UHFFFAOYSA-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.
What are the key properties of 1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile?
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 1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile is sourced from PubChem (CID 162441632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).