3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile

C17H13NO2 — CID 60977430

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)CCO2)c1ccccc1
InChIInChI=1S/C17H13NO2/c18-11-15(12-4-2-1-3-5-12)17(19)14-6-7-16-13(10-14)8-9-20-16/h1-7,10,15H,8-9H2
InChIKeyZIUVOMMRLQLIKJ-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.11
Rot. Bonds3

About 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile

3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile (PubChem CID 60977430) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile
PubChem CID60977430
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)CCO2)c1ccccc1
InChIInChI=1S/C17H13NO2/c18-11-15(12-4-2-1-3-5-12)17(19)14-6-7-16-13(10-14)8-9-20-16/h1-7,10,15H,8-9H2
InChIKeyZIUVOMMRLQLIKJ-UHFFFAOYSA-N
XLogP3.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 62201071
2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile
CID 62200890
2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid
CID 116920551
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
2-cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethanone
CID 103456024
phenyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 2821719
3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile
CID 82875579
3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid
CID 116918231
1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridin-4-ylpropan-1-one
CID 66471641
(2-methoxyphenyl) 2,3-dihydro-1-benzofuran-5-carboxylate
CID 47160994
1-(2,3-dihydro-1-benzofuran-5-yl)-3-ethyl-2-hydroxypentan-1-one
CID 103458617
3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523896

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile (CID 60977430) is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile is N#CC(C(=O)c1ccc2c(c1)CCO2)c1ccccc1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is ZIUVOMMRLQLIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2/c18-11-15(12-4-2-1-3-5-12)17(19)14-6-7-16-13(10-14)8-9-20-16/h1-7,10,15H,8-9H2.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile?
3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 263.30 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 60977430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).