4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile

C13H15NO — CID 174325271

IUPAC4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESCC(C)(C)c1c(C#N)ccc2c1COC2
InChIInChI=1S/C13H15NO/c1-13(2,3)12-9(6-14)4-5-10-7-15-8-11(10)12/h4-5H,7-8H2,1-3H3
InChIKeyPEAKTJDGVJDBCK-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.89
Rot. Bonds

About 4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile

4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile (PubChem CID 174325271) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile
PubChem CID174325271
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESCC(C)(C)c1c(C#N)ccc2c1COC2
InChIInChI=1S/C13H15NO/c1-13(2,3)12-9(6-14)4-5-10-7-15-8-11(10)12/h4-5H,7-8H2,1-3H3
InChIKeyPEAKTJDGVJDBCK-UHFFFAOYSA-N
XLogP2.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile?
The IUPAC name of 4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile (CID 174325271) is 4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile?
The canonical SMILES for 4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile is CC(C)(C)c1c(C#N)ccc2c1COC2.
What is the InChIKey of 4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile?
The InChIKey is PEAKTJDGVJDBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-13(2,3)12-9(6-14)4-5-10-7-15-8-11(10)12/h4-5H,7-8H2,1-3H3.
What are the key properties of 4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile?
4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile has a molecular weight of 201.27 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-dihydro-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 174325271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).