2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile

C17H12BrNO2 — CID 62200890

IUPAC2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)CCO2)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO2/c18-14-4-1-11(2-5-14)15(10-19)17(20)13-3-6-16-12(9-13)7-8-21-16/h1-6,9,15H,7-8H2
InChIKeyRWKATFKCNFBQSR-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.87
Rot. Bonds3

About 2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile

2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile (PubChem CID 62200890) has the molecular formula C17H12BrNO2 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile
PubChem CID62200890
Molecular FormulaC17H12BrNO2
Molecular Weight342.19 g/mol
Exact Mass341.01
IUPAC Name2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)CCO2)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO2/c18-14-4-1-11(2-5-14)15(10-19)17(20)13-3-6-16-12(9-13)7-8-21-16/h1-6,9,15H,7-8H2
InChIKeyRWKATFKCNFBQSR-UHFFFAOYSA-N
XLogP3.87
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.87
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
3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile
CID 60977430
2-cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethanone
CID 103456024
2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid
CID 116920551
(2,4-dibromophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 107944745
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
(5-bromo-2-pyridinyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 115606037
1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridin-4-ylpropan-1-one
CID 66471641
5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile
CID 82693170
2-(4-bromophenyl)-2-cyanoacetamide
CID 122640537
3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile
CID 79131894
(3-bromofuran-2-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 114973436

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile (CID 62200890) is 2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc2c(c1)CCO2)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile?
The InChIKey is RWKATFKCNFBQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO2/c18-14-4-1-11(2-5-14)15(10-19)17(20)13-3-6-16-12(9-13)7-8-21-16/h1-6,9,15H,7-8H2.
What are the key properties of 2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile?
2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile has a molecular weight of 342.19 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile is sourced from PubChem (CID 62200890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).