3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile

C12H5ClINO2 — CID 169332724

IUPAC3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile
SMILESN#Cc1cc(Cl)c(-c2ccc(C=O)o2)c(I)c1
InChIInChI=1S/C12H5ClINO2/c13-9-3-7(5-15)4-10(14)12(9)11-2-1-8(6-16)17-11/h1-4,6H
InChIKeyQMWQADYYGUPVOJ-UHFFFAOYSA-N
MW357.53 g/mol
LogP3.89
Rot. Bonds2

About 3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile

3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile (PubChem CID 169332724) has the molecular formula C12H5ClINO2 and a molecular weight of 357.53 g/mol. Its IUPAC name is 3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile.

Molecular Properties

Compound Name3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile
PubChem CID169332724
Molecular FormulaC12H5ClINO2
Molecular Weight357.53 g/mol
Exact Mass356.91
IUPAC Name3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile
SMILESN#Cc1cc(Cl)c(-c2ccc(C=O)o2)c(I)c1
InChIInChI=1S/C12H5ClINO2/c13-9-3-7(5-15)4-10(14)12(9)11-2-1-8(6-16)17-11/h1-4,6H
InChIKeyQMWQADYYGUPVOJ-UHFFFAOYSA-N
XLogP3.89
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(5-formylfuran-2-yl)benzonitrile
CID 99965456
5-(4-bromo-2,6-diiodophenyl)furan-2-carbaldehyde
CID 169333081
4-bromo-2-chloro-3-(5-formylfuran-2-yl)benzonitrile
CID 169334379
2-chloro-6-(5-formylfuran-2-yl)benzonitrile
CID 169331860
5-(2,3-dichloro-6-fluorophenyl)furan-2-carbaldehyde
CID 169335954
5-(2-bromo-4-chloro-6-fluorophenyl)furan-2-carbaldehyde
CID 169331721
5-[4-bromo-2-chloro-6-(trifluoromethoxy)phenyl]furan-2-carbaldehyde
CID 169332018
5-(4-bromo-2,5-dichlorophenyl)furan-2-carbaldehyde
CID 91674669
5-(2,6-dibromo-4-methylphenyl)furan-2-carbaldehyde
CID 43155821
ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate
CID 169333618
4-chloro-3-iodobenzonitrile
CID 16659396
5-(2-iodo-4-methoxyphenyl)furan-2-carbaldehyde
CID 169332115

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile?
The IUPAC name of 3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile (CID 169332724) is 3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile.
What is the SMILES notation for 3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile?
The canonical SMILES for 3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile is N#Cc1cc(Cl)c(-c2ccc(C=O)o2)c(I)c1.
What is the InChIKey of 3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile?
The InChIKey is QMWQADYYGUPVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClINO2/c13-9-3-7(5-15)4-10(14)12(9)11-2-1-8(6-16)17-11/h1-4,6H.
What are the key properties of 3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile?
3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile has a molecular weight of 357.53 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(5-formylfuran-2-yl)-5-iodobenzonitrile is sourced from PubChem (CID 169332724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).