3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile

C15H17NO — CID 63488699

IUPAC3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile
SMILESCCc1ccc2oc(C#N)c(C(C)(C)C)c2c1
InChIInChI=1S/C15H17NO/c1-5-10-6-7-12-11(8-10)14(15(2,3)4)13(9-16)17-12/h6-8H,5H2,1-4H3
InChIKeyQPAMLFNMKOKSPM-UHFFFAOYSA-N
MW227.31 g/mol
LogP4.16
Rot. Bonds1

About 3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile

3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile (PubChem CID 63488699) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile
PubChem CID63488699
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile
SMILESCCc1ccc2oc(C#N)c(C(C)(C)C)c2c1
InChIInChI=1S/C15H17NO/c1-5-10-6-7-12-11(8-10)14(15(2,3)4)13(9-16)17-12/h6-8H,5H2,1-4H3
InChIKeyQPAMLFNMKOKSPM-UHFFFAOYSA-N
XLogP4.16
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile?
The IUPAC name of 3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile (CID 63488699) is 3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile?
The canonical SMILES for 3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile is CCc1ccc2oc(C#N)c(C(C)(C)C)c2c1.
What is the InChIKey of 3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile?
The InChIKey is QPAMLFNMKOKSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-5-10-6-7-12-11(8-10)14(15(2,3)4)13(9-16)17-12/h6-8H,5H2,1-4H3.
What are the key properties of 3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile?
3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile has a molecular weight of 227.31 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-ethyl-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 63488699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).