2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile

C16H13NO — CID 96595651

IUPAC2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(-c2ccc3c(c2)OCC3)c1
InChIInChI=1S/C16H13NO/c1-11-2-3-14(10-17)15(8-11)13-5-4-12-6-7-18-16(12)9-13/h2-5,8-9H,6-7H2,1H3
InChIKeyMVXQCEPXFVTROF-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.47
Rot. Bonds1

About 2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile

2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile (PubChem CID 96595651) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile
PubChem CID96595651
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(-c2ccc3c(c2)OCC3)c1
InChIInChI=1S/C16H13NO/c1-11-2-3-14(10-17)15(8-11)13-5-4-12-6-7-18-16(12)9-13/h2-5,8-9H,6-7H2,1H3
InChIKeyMVXQCEPXFVTROF-UHFFFAOYSA-N
XLogP3.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile (CID 96595651) is 2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile is Cc1ccc(C#N)c(-c2ccc3c(c2)OCC3)c1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile?
The InChIKey is MVXQCEPXFVTROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO/c1-11-2-3-14(10-17)15(8-11)13-5-4-12-6-7-18-16(12)9-13/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile?
2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile has a molecular weight of 235.29 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile is sourced from PubChem (CID 96595651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).