5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one

C13H17IN2O — CID 68809514

IUPAC5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one
SMILESCCN(CC)Cc1cc(I)c2c(c1)CNC2=O
InChIInChI=1S/C13H17IN2O/c1-3-16(4-2)8-9-5-10-7-15-13(17)12(10)11(14)6-9/h5-6H,3-4,7-8H2,1-2H3,(H,15,17)
InChIKeyYXFUYXTZFJECQM-UHFFFAOYSA-N
MW344.20 g/mol
LogP2.38
Rot. Bonds4

About 5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one

5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one (PubChem CID 68809514) has the molecular formula C13H17IN2O and a molecular weight of 344.20 g/mol. Its IUPAC name is 5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one
PubChem CID68809514
Molecular FormulaC13H17IN2O
Molecular Weight344.20 g/mol
Exact Mass344.04
IUPAC Name5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one
SMILESCCN(CC)Cc1cc(I)c2c(c1)CNC2=O
InChIInChI=1S/C13H17IN2O/c1-3-16(4-2)8-9-5-10-7-15-13(17)12(10)11(14)6-9/h5-6H,3-4,7-8H2,1-2H3,(H,15,17)
InChIKeyYXFUYXTZFJECQM-UHFFFAOYSA-N
XLogP2.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one (CID 68809514) is 5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one is CCN(CC)Cc1cc(I)c2c(c1)CNC2=O.
What is the InChIKey of 5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one?
The InChIKey is YXFUYXTZFJECQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O/c1-3-16(4-2)8-9-5-10-7-15-13(17)12(10)11(14)6-9/h5-6H,3-4,7-8H2,1-2H3,(H,15,17).
What are the key properties of 5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one?
5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one has a molecular weight of 344.20 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylaminomethyl)-7-iodo-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 68809514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).