2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile

C13H7BrClNO2 — CID 106687422

IUPAC2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)o1)c1ccc(Br)cc1
InChIInChI=1S/C13H7BrClNO2/c14-9-3-1-8(2-4-9)10(7-16)13(17)11-5-6-12(15)18-11/h1-6,10H
InChIKeyWVIUVOYKWDJCNP-UHFFFAOYSA-N
MW324.56 g/mol
LogP4.19
Rot. Bonds3

About 2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile

2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile (PubChem CID 106687422) has the molecular formula C13H7BrClNO2 and a molecular weight of 324.56 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile
PubChem CID106687422
Molecular FormulaC13H7BrClNO2
Molecular Weight324.56 g/mol
Exact Mass322.93
IUPAC Name2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)o1)c1ccc(Br)cc1
InChIInChI=1S/C13H7BrClNO2/c14-9-3-1-8(2-4-9)10(7-16)13(17)11-5-6-12(15)18-11/h1-6,10H
InChIKeyWVIUVOYKWDJCNP-UHFFFAOYSA-N
XLogP4.19
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 106687417
3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 106687432
3-(5-bromofuran-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334246
2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile
CID 114373083
2-(4-bromophenyl)-2-cyanoacetamide
CID 122640537
3-(2-bromo-5-fluorophenyl)-2-(4-bromophenyl)-3-oxopropanenitrile
CID 43334126
2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096946
2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile
CID 43334116
3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334536
(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile
CID 93260204
3-(5-bromo-2-chlorophenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829977
(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 86314935

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile (CID 106687422) is 2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)o1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile?
The InChIKey is WVIUVOYKWDJCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNO2/c14-9-3-1-8(2-4-9)10(7-16)13(17)11-5-6-12(15)18-11/h1-6,10H.
What are the key properties of 2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile?
2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile has a molecular weight of 324.56 g/mol, XLogP of 4.19, 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-(5-chlorofuran-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 106687422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).