2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile

C13H15NO — CID 70496957

IUPAC2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile
SMILESCC(C)C1(CC#N)Cc2ccccc2O1
InChIInChI=1S/C13H15NO/c1-10(2)13(7-8-14)9-11-5-3-4-6-12(11)15-13/h3-6,10H,7,9H2,1-2H3
InChIKeyBNXOZTKCTWRZEH-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.93
Rot. Bonds2

About 2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile

2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile (PubChem CID 70496957) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile
PubChem CID70496957
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile
SMILESCC(C)C1(CC#N)Cc2ccccc2O1
InChIInChI=1S/C13H15NO/c1-10(2)13(7-8-14)9-11-5-3-4-6-12(11)15-13/h3-6,10H,7,9H2,1-2H3
InChIKeyBNXOZTKCTWRZEH-UHFFFAOYSA-N
XLogP2.93
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile?
The IUPAC name of 2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile (CID 70496957) is 2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile.
What is the SMILES notation for 2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile?
The canonical SMILES for 2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile is CC(C)C1(CC#N)Cc2ccccc2O1.
What is the InChIKey of 2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile?
The InChIKey is BNXOZTKCTWRZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-10(2)13(7-8-14)9-11-5-3-4-6-12(11)15-13/h3-6,10H,7,9H2,1-2H3.
What are the key properties of 2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile?
2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile has a molecular weight of 201.27 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-3H-1-benzofuran-2-yl)acetonitrile is sourced from PubChem (CID 70496957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).