3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile

C15H19NO2 — CID 23464148

IUPAC3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile
SMILESCC(C)COC1Oc2ccc(C#N)cc2C1(C)C
InChIInChI=1S/C15H19NO2/c1-10(2)9-17-14-15(3,4)12-7-11(8-16)5-6-13(12)18-14/h5-7,10,14H,9H2,1-4H3
InChIKeyHGWXQMFEECAIFA-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.23
Rot. Bonds3

About 3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile

3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile (PubChem CID 23464148) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile
PubChem CID23464148
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile
SMILESCC(C)COC1Oc2ccc(C#N)cc2C1(C)C
InChIInChI=1S/C15H19NO2/c1-10(2)9-17-14-15(3,4)12-7-11(8-16)5-6-13(12)18-14/h5-7,10,14H,9H2,1-4H3
InChIKeyHGWXQMFEECAIFA-UHFFFAOYSA-N
XLogP3.23
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile
CID 88512556
3-tert-butyl-4-(2-methylpropoxy)benzonitrile
CID 82263936
6-(2-methylpropoxy)naphthalene-2-carbonitrile
CID 121256525
4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile
CID 82263972
2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile
CID 156753987
3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile
CID 163698209
(1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile
CID 101097261
3-formyl-4-(2-methylpropoxy)benzonitrile
CID 66553606
(3R,4S)-3-hydroxy-4-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 73348131
7,9,9-trimethylfluorene-2-carbonitrile
CID 129176208
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160
4-amino-3-(2-methylpropyl)benzonitrile
CID 146318653

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile (CID 23464148) is 3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile is CC(C)COC1Oc2ccc(C#N)cc2C1(C)C.
What is the InChIKey of 3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile?
The InChIKey is HGWXQMFEECAIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-10(2)9-17-14-15(3,4)12-7-11(8-16)5-6-13(12)18-14/h5-7,10,14H,9H2,1-4H3.
What are the key properties of 3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile?
3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile has a molecular weight of 245.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(2-methylpropoxy)-2H-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 23464148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).