2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile

C15H6ClIN2O2 — CID 168519216

IUPAC2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile
SMILESN#Cc1cc(I)c(N2C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C15H6ClIN2O2/c16-11-6-13(12(17)5-8(11)7-18)19-14(20)9-3-1-2-4-10(9)15(19)21/h1-6H
InChIKeyOJZJBLGFIZAIIU-UHFFFAOYSA-N
MW408.58 g/mol
LogP3.62
Rot. Bonds1

About 2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile

2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile (PubChem CID 168519216) has the molecular formula C15H6ClIN2O2 and a molecular weight of 408.58 g/mol. Its IUPAC name is 2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile
PubChem CID168519216
Molecular FormulaC15H6ClIN2O2
Molecular Weight408.58 g/mol
Exact Mass407.92
IUPAC Name2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile
SMILESN#Cc1cc(I)c(N2C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C15H6ClIN2O2/c16-11-6-13(12(17)5-8(11)7-18)19-14(20)9-3-1-2-4-10(9)15(19)21/h1-6H
InChIKeyOJZJBLGFIZAIIU-UHFFFAOYSA-N
XLogP3.62
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile
CID 107808280
5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile
CID 168518990
2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione
CID 168516776
2-(2,4-dibromo-3,5-dichlorophenyl)isoindole-1,3-dione
CID 168516524
[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
CID 168517976
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
2-(5-hydroxy-1,3-dioxoisoindol-2-yl)benzonitrile
CID 86159862
2-(2-aminophenyl)isoindole-1,3-dione;hydrate
CID 45045681
2-(2-chloro-4-cyclopropylphenyl)isoindole-1,3-dione
CID 18451548
2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile
CID 168518412
2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile
CID 43089357
2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 168518996

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile?
The IUPAC name of 2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile (CID 168519216) is 2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile.
What is the SMILES notation for 2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile?
The canonical SMILES for 2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile is N#Cc1cc(I)c(N2C(=O)c3ccccc3C2=O)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile?
The InChIKey is OJZJBLGFIZAIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6ClIN2O2/c16-11-6-13(12(17)5-8(11)7-18)19-14(20)9-3-1-2-4-10(9)15(19)21/h1-6H.
What are the key properties of 2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile?
2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile has a molecular weight of 408.58 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile is sourced from PubChem (CID 168519216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).