2-chloro-6-(5-formylfuran-2-yl)benzonitrile

C12H6ClNO2 — CID 169331860

IUPAC2-chloro-6-(5-formylfuran-2-yl)benzonitrile
SMILESN#Cc1c(Cl)cccc1-c1ccc(C=O)o1
InChIInChI=1S/C12H6ClNO2/c13-11-3-1-2-9(10(11)6-14)12-5-4-8(7-15)16-12/h1-5,7H
InChIKeyNWFLOAYSEABKPI-UHFFFAOYSA-N
MW231.64 g/mol
LogP3.28
Rot. Bonds2

About 2-chloro-6-(5-formylfuran-2-yl)benzonitrile

2-chloro-6-(5-formylfuran-2-yl)benzonitrile (PubChem CID 169331860) has the molecular formula C12H6ClNO2 and a molecular weight of 231.64 g/mol. Its IUPAC name is 2-chloro-6-(5-formylfuran-2-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(5-formylfuran-2-yl)benzonitrile
PubChem CID169331860
Molecular FormulaC12H6ClNO2
Molecular Weight231.64 g/mol
Exact Mass231.01
IUPAC Name2-chloro-6-(5-formylfuran-2-yl)benzonitrile
SMILESN#Cc1c(Cl)cccc1-c1ccc(C=O)o1
InChIInChI=1S/C12H6ClNO2/c13-11-3-1-2-9(10(11)6-14)12-5-4-8(7-15)16-12/h1-5,7H
InChIKeyNWFLOAYSEABKPI-UHFFFAOYSA-N
XLogP3.28
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 53.28
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

5-[3-chloro-2-(trifluoromethyl)phenyl]furan-2-carbaldehyde
CID 22562092
4-chloro-3-(5-formylfuran-2-yl)benzonitrile
CID 99965456
5-(3-chloro-2-morpholin-4-ylphenyl)furan-2-carbaldehyde
CID 169334108
5-(2,3,4-trichlorophenyl)furan-2-carbaldehyde
CID 169332109
4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile
CID 169334247
5-(5-bromonaphthalen-1-yl)furan-2-carbaldehyde
CID 169331923
2-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzonitrile
CID 19060025
3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile
CID 169332724
5-(4-bromo-2,5-dichlorophenyl)furan-2-carbaldehyde
CID 91674669
5-(3-chloroquinolin-8-yl)furan-2-carbaldehyde
CID 169332397
5-dibenzofuran-1-ylfuran-2-carbaldehyde
CID 169332087
4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile
CID 169334379

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(5-formylfuran-2-yl)benzonitrile?
The IUPAC name of 2-chloro-6-(5-formylfuran-2-yl)benzonitrile (CID 169331860) is 2-chloro-6-(5-formylfuran-2-yl)benzonitrile.
What is the SMILES notation for 2-chloro-6-(5-formylfuran-2-yl)benzonitrile?
The canonical SMILES for 2-chloro-6-(5-formylfuran-2-yl)benzonitrile is N#Cc1c(Cl)cccc1-c1ccc(C=O)o1.
What is the InChIKey of 2-chloro-6-(5-formylfuran-2-yl)benzonitrile?
The InChIKey is NWFLOAYSEABKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO2/c13-11-3-1-2-9(10(11)6-14)12-5-4-8(7-15)16-12/h1-5,7H.
What are the key properties of 2-chloro-6-(5-formylfuran-2-yl)benzonitrile?
2-chloro-6-(5-formylfuran-2-yl)benzonitrile has a molecular weight of 231.64 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(5-formylfuran-2-yl)benzonitrile is sourced from PubChem (CID 169331860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).