3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile

C16H15NO3 — CID 175913862

IUPAC3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile
SMILESCC1(C)CC2(COc3ccccc32)C(=O)C(C#N)C1=O
InChIInChI=1S/C16H15NO3/c1-15(2)8-16(14(19)10(7-17)13(15)18)9-20-12-6-4-3-5-11(12)16/h3-6,10H,8-9H2,1-2H3
InChIKeyUCQADGINORRJMM-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.02
Rot. Bonds

About 3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile

3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile (PubChem CID 175913862) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile.

Molecular Properties

Compound Name3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile
PubChem CID175913862
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile
SMILESCC1(C)CC2(COc3ccccc32)C(=O)C(C#N)C1=O
InChIInChI=1S/C16H15NO3/c1-15(2)8-16(14(19)10(7-17)13(15)18)9-20-12-6-4-3-5-11(12)16/h3-6,10H,8-9H2,1-2H3
InChIKeyUCQADGINORRJMM-UHFFFAOYSA-N
XLogP2.02
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-[2-(3-methyl-2H-1-benzofuran-3-yl)ethyl]-2H-1-benzofuran
CID 132561835
2',3'-dimethylspiro[2H-1-benzofuran-3,1'-cyclopropane]
CID 20801257
1'-methylspiro[2H-1-benzofuran-3,3'-4H-quinoline]-2'-one
CID 102292524
3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid
CID 158235546
1',1',3',3'-tetramethylspiro[2H-1-benzofuran-3,2'-cyclobutane]
CID 58564359
spiro[2H-1-benzofuran-3,3'-piperidine]-2'-one
CID 150627581
(1aR,7bS)-1a-methyl-1,2-dihydrocyclopropa[c]chromen-7b-ol
CID 164684749
CID 175667851
CID 175667851
3-ethyl-3-methyl-2H-1-benzofuran
CID 145054107
3,3-dibromo-2H-1-benzofuran
CID 70451620
spiro[2H-1-benzofuran-3,4'-cyclohexa-2,5-diene]-1'-one
CID 10821793
1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]
CID 621575

Frequently Asked Questions

What is the IUPAC name of 3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile?
The IUPAC name of 3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile (CID 175913862) is 3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile.
What is the SMILES notation for 3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile?
The canonical SMILES for 3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile is CC1(C)CC2(COc3ccccc32)C(=O)C(C#N)C1=O.
What is the InChIKey of 3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile?
The InChIKey is UCQADGINORRJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-15(2)8-16(14(19)10(7-17)13(15)18)9-20-12-6-4-3-5-11(12)16/h3-6,10H,8-9H2,1-2H3.
What are the key properties of 3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile?
3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile has a molecular weight of 269.30 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-2',6'-dioxospiro[2H-1-benzofuran-3,5'-cyclohexane]-1'-carbonitrile is sourced from PubChem (CID 175913862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).