2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile

C16H19NO2 — CID 64509043

IUPAC2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile
SMILESCC1(C)Cc2cccc(C3OCCCC3C#N)c2O1
InChIInChI=1S/C16H19NO2/c1-16(2)9-11-5-3-7-13(15(11)19-16)14-12(10-17)6-4-8-18-14/h3,5,7,12,14H,4,6,8-9H2,1-2H3
InChIKeyCEQYEUIPJZDLAR-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.39
Rot. Bonds1

About 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile

2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile (PubChem CID 64509043) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile.

Molecular Properties

Compound Name2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile
PubChem CID64509043
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile
SMILESCC1(C)Cc2cccc(C3OCCCC3C#N)c2O1
InChIInChI=1S/C16H19NO2/c1-16(2)9-11-5-3-7-13(15(11)19-16)14-12(10-17)6-4-8-18-14/h3,5,7,12,14H,4,6,8-9H2,1-2H3
InChIKeyCEQYEUIPJZDLAR-UHFFFAOYSA-N
XLogP3.39
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-methylpyrrolidine
CID 64686696
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4,4-dimethyl-1,3-thiazolidine
CID 66228757
5-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxolan-2-one
CID 103439665
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1-ethylpiperidin-3-amine
CID 64508815
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1-ethylazepan-3-amine
CID 64507040
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxolan-2-ylmethyl)ethanamine
CID 62571024
[1-(aminomethyl)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)cyclopropyl]methanol
CID 64510953
4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-propan-2-ylpiperidine
CID 79320927
2-(diethylamino)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetonitrile
CID 64509980
2-(6-methyl-3-pyridinyl)oxane-3-carbonitrile
CID 104823815
(2,2-dimethyl-3H-1-benzofuran-7-yl)-pyrrolidin-2-ylmethanol
CID 64512506
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-6-ethylmorpholine
CID 65126843

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile?
The IUPAC name of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile (CID 64509043) is 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile.
What is the SMILES notation for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile?
The canonical SMILES for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile is CC1(C)Cc2cccc(C3OCCCC3C#N)c2O1.
What is the InChIKey of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile?
The InChIKey is CEQYEUIPJZDLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-16(2)9-11-5-3-7-13(15(11)19-16)14-12(10-17)6-4-8-18-14/h3,5,7,12,14H,4,6,8-9H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile?
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile has a molecular weight of 257.33 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)oxane-3-carbonitrile is sourced from PubChem (CID 64509043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).