7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde

C9H6INO2 — CID 76846984

IUPAC7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde
SMILESO=Cc1cc(I)c2c(c1)CNC2=O
InChIInChI=1S/C9H6INO2/c10-7-2-5(4-12)1-6-3-11-9(13)8(6)7/h1-2,4H,3H2,(H,11,13)
InChIKeyYPELRHZLGVDHJQ-UHFFFAOYSA-N
MW287.06 g/mol
LogP1.35
Rot. Bonds1

About 7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde

7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde (PubChem CID 76846984) has the molecular formula C9H6INO2 and a molecular weight of 287.06 g/mol. Its IUPAC name is 7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde.

Molecular Properties

Compound Name7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde
PubChem CID76846984
Molecular FormulaC9H6INO2
Molecular Weight287.06 g/mol
Exact Mass286.94
IUPAC Name7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde
SMILESO=Cc1cc(I)c2c(c1)CNC2=O
InChIInChI=1S/C9H6INO2/c10-7-2-5(4-12)1-6-3-11-9(13)8(6)7/h1-2,4H,3H2,(H,11,13)
InChIKeyYPELRHZLGVDHJQ-UHFFFAOYSA-N
XLogP1.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.06
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde?
The IUPAC name of 7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde (CID 76846984) is 7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde.
What is the SMILES notation for 7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde?
The canonical SMILES for 7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde is O=Cc1cc(I)c2c(c1)CNC2=O.
What is the InChIKey of 7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde?
The InChIKey is YPELRHZLGVDHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INO2/c10-7-2-5(4-12)1-6-3-11-9(13)8(6)7/h1-2,4H,3H2,(H,11,13).
What are the key properties of 7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde?
7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde has a molecular weight of 287.06 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1-oxo-2,3-dihydroisoindole-5-carbaldehyde is sourced from PubChem (CID 76846984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).