2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile

C13H8BrNO2 — CID 62828421

IUPAC2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccoc1)c1ccccc1Br
InChIInChI=1S/C13H8BrNO2/c14-12-4-2-1-3-10(12)11(7-15)13(16)9-5-6-17-8-9/h1-6,8,11H
InChIKeyCUSLWPIHQQDLBN-UHFFFAOYSA-N
MW290.12 g/mol
LogP3.53
Rot. Bonds3

About 2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile

2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile (PubChem CID 62828421) has the molecular formula C13H8BrNO2 and a molecular weight of 290.12 g/mol. Its IUPAC name is 2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
PubChem CID62828421
Molecular FormulaC13H8BrNO2
Molecular Weight290.12 g/mol
Exact Mass288.97
IUPAC Name2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccoc1)c1ccccc1Br
InChIInChI=1S/C13H8BrNO2/c14-12-4-2-1-3-10(12)11(7-15)13(16)9-5-6-17-8-9/h1-6,8,11H
InChIKeyCUSLWPIHQQDLBN-UHFFFAOYSA-N
XLogP3.53
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 64561063
2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile
CID 55118130
2-(2,4-dichlorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43334414
2-(4-fluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43156952
2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62828763
2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152944
2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile
CID 65099049
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
2-(2-chloro-6-fluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43156823
2-(4-ethoxyphenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43334740
2-(2-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 62829637
2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile
CID 82771166

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile (CID 62828421) is 2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile is N#CC(C(=O)c1ccoc1)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile?
The InChIKey is CUSLWPIHQQDLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO2/c14-12-4-2-1-3-10(12)11(7-15)13(16)9-5-6-17-8-9/h1-6,8,11H.
What are the key properties of 2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile?
2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile has a molecular weight of 290.12 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 62828421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).