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

C16H14ClNO2 — CID 162441701

IUPAC6-chloro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)OCc1cc(Cl)ccc12
InChIInChI=1S/C16H14ClNO2/c1-15(2)9-16(6-11(7-18)14(15)19)13-4-3-12(17)5-10(13)8-20-16/h3-6H,8-9H2,1-2H3
InChIKeyJPYCMVGBNJOKOY-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.51
Rot. Bonds

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

6-chloro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile (PubChem CID 162441701) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 6-chloro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile.

Molecular Properties

Compound Name6-chloro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
PubChem CID162441701
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name6-chloro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)OCc1cc(Cl)ccc12
InChIInChI=1S/C16H14ClNO2/c1-15(2)9-16(6-11(7-18)14(15)19)13-4-3-12(17)5-10(13)8-20-16/h3-6H,8-9H2,1-2H3
InChIKeyJPYCMVGBNJOKOY-UHFFFAOYSA-N
XLogP3.51
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile?
The IUPAC name of 6-chloro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile (CID 162441701) is 6-chloro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile.
What is the SMILES notation for 6-chloro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile?
The canonical SMILES for 6-chloro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)OCc1cc(Cl)ccc12.
What is the InChIKey of 6-chloro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile?
The InChIKey is JPYCMVGBNJOKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-15(2)9-16(6-11(7-18)14(15)19)13-4-3-12(17)5-10(13)8-20-16/h3-6H,8-9H2,1-2H3.
What are the key properties of 6-chloro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile?
6-chloro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile has a molecular weight of 287.75 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile is sourced from PubChem (CID 162441701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).