4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile

C12H5BrClNO2 — CID 169334379

IUPAC4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile
SMILESN#Cc1ccc(Br)c(-c2ccc(C=O)o2)c1Cl
InChIInChI=1S/C12H5BrClNO2/c13-9-3-1-7(5-15)12(14)11(9)10-4-2-8(6-16)17-10/h1-4,6H
InChIKeyBJEWBQDFTWTMKK-UHFFFAOYSA-N
MW310.53 g/mol
LogP4.05
Rot. Bonds2

About 4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile

4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile (PubChem CID 169334379) has the molecular formula C12H5BrClNO2 and a molecular weight of 310.53 g/mol. Its IUPAC name is 4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile
PubChem CID169334379
Molecular FormulaC12H5BrClNO2
Molecular Weight310.53 g/mol
Exact Mass308.92
IUPAC Name4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile
SMILESN#Cc1ccc(Br)c(-c2ccc(C=O)o2)c1Cl
InChIInChI=1S/C12H5BrClNO2/c13-9-3-1-7(5-15)12(14)11(9)10-4-2-8(6-16)17-10/h1-4,6H
InChIKeyBJEWBQDFTWTMKK-UHFFFAOYSA-N
XLogP4.05
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile
CID 169332724
5-(2,6-dibromo-4-methylphenyl)furan-2-carbaldehyde
CID 43155821
5-(2,3-dichloro-6-fluorophenyl)furan-2-carbaldehyde
CID 169335954
5-(4-bromo-2,6-diiodophenyl)furan-2-carbaldehyde
CID 169333081
2-chloro-6-(5-formylfuran-2-yl)benzonitrile
CID 169331860
4-chloro-3-(5-formylfuran-2-yl)benzonitrile
CID 99965456
5-(4-bromo-2,5-dichlorophenyl)furan-2-carbaldehyde
CID 91674669
4-[4-(5-formylfuran-2-yl)phenoxy]benzene-1,2-dicarbonitrile
CID 169331994
2-(5-formylfuran-2-yl)-5-nitrobenzonitrile
CID 169331692
5-(4-bromophenyl)furan-2-carbaldehyde
CID 619577
5-(2-bromo-5-iodophenyl)furan-2-carbaldehyde
CID 130499478
5-(2,3,4-trichlorophenyl)furan-2-carbaldehyde
CID 169332109

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile?
The IUPAC name of 4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile (CID 169334379) is 4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile is N#Cc1ccc(Br)c(-c2ccc(C=O)o2)c1Cl.
What is the InChIKey of 4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile?
The InChIKey is BJEWBQDFTWTMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrClNO2/c13-9-3-1-7(5-15)12(14)11(9)10-4-2-8(6-16)17-10/h1-4,6H.
What are the key properties of 4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile?
4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile has a molecular weight of 310.53 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile is sourced from PubChem (CID 169334379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).