5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one

C8H6ClIN2O — CID 68808813

IUPAC5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one
SMILESNc1cc(I)c2c(c1Cl)CNC2=O
InChIInChI=1S/C8H6ClIN2O/c9-7-3-2-12-8(13)6(3)4(10)1-5(7)11/h1H,2,11H2,(H,12,13)
InChIKeyQZGLMSHUSWOGNA-UHFFFAOYSA-N
MW308.51 g/mol
LogP1.77
Rot. Bonds

About 5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one

5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one (PubChem CID 68808813) has the molecular formula C8H6ClIN2O and a molecular weight of 308.51 g/mol. Its IUPAC name is 5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one
PubChem CID68808813
Molecular FormulaC8H6ClIN2O
Molecular Weight308.51 g/mol
Exact Mass307.92
IUPAC Name5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one
SMILESNc1cc(I)c2c(c1Cl)CNC2=O
InChIInChI=1S/C8H6ClIN2O/c9-7-3-2-12-8(13)6(3)4(10)1-5(7)11/h1H,2,11H2,(H,12,13)
InChIKeyQZGLMSHUSWOGNA-UHFFFAOYSA-N
XLogP1.77
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one (CID 68808813) is 5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one is Nc1cc(I)c2c(c1Cl)CNC2=O.
What is the InChIKey of 5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one?
The InChIKey is QZGLMSHUSWOGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClIN2O/c9-7-3-2-12-8(13)6(3)4(10)1-5(7)11/h1H,2,11H2,(H,12,13).
What are the key properties of 5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one?
5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one has a molecular weight of 308.51 g/mol, XLogP of 1.77, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 68808813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).