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

C11H13IN2O2 — CID 68809682

IUPAC5-(1-hydroxypropan-2-ylamino)-7-iodo-2,3-dihydroisoindol-1-one
SMILESCC(CO)Nc1cc(I)c2c(c1)CNC2=O
InChIInChI=1S/C11H13IN2O2/c1-6(5-15)14-8-2-7-4-13-11(16)10(7)9(12)3-8/h2-3,6,14-15H,4-5H2,1H3,(H,13,16)
InChIKeySPZWWVMMLMISSX-UHFFFAOYSA-N
MW332.14 g/mol
LogP1.33
Rot. Bonds3

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

5-(1-hydroxypropan-2-ylamino)-7-iodo-2,3-dihydroisoindol-1-one (PubChem CID 68809682) has the molecular formula C11H13IN2O2 and a molecular weight of 332.14 g/mol. Its IUPAC name is 5-(1-hydroxypropan-2-ylamino)-7-iodo-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-(1-hydroxypropan-2-ylamino)-7-iodo-2,3-dihydroisoindol-1-one
PubChem CID68809682
Molecular FormulaC11H13IN2O2
Molecular Weight332.14 g/mol
Exact Mass332.00
IUPAC Name5-(1-hydroxypropan-2-ylamino)-7-iodo-2,3-dihydroisoindol-1-one
SMILESCC(CO)Nc1cc(I)c2c(c1)CNC2=O
InChIInChI=1S/C11H13IN2O2/c1-6(5-15)14-8-2-7-4-13-11(16)10(7)9(12)3-8/h2-3,6,14-15H,4-5H2,1H3,(H,13,16)
InChIKeySPZWWVMMLMISSX-UHFFFAOYSA-N
XLogP1.33
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1-hydroxypropan-2-ylamino)-7-iodo-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-(1-hydroxypropan-2-ylamino)-7-iodo-2,3-dihydroisoindol-1-one (CID 68809682) is 5-(1-hydroxypropan-2-ylamino)-7-iodo-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-(1-hydroxypropan-2-ylamino)-7-iodo-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-(1-hydroxypropan-2-ylamino)-7-iodo-2,3-dihydroisoindol-1-one is CC(CO)Nc1cc(I)c2c(c1)CNC2=O.
What is the InChIKey of 5-(1-hydroxypropan-2-ylamino)-7-iodo-2,3-dihydroisoindol-1-one?
The InChIKey is SPZWWVMMLMISSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O2/c1-6(5-15)14-8-2-7-4-13-11(16)10(7)9(12)3-8/h2-3,6,14-15H,4-5H2,1H3,(H,13,16).
What are the key properties of 5-(1-hydroxypropan-2-ylamino)-7-iodo-2,3-dihydroisoindol-1-one?
5-(1-hydroxypropan-2-ylamino)-7-iodo-2,3-dihydroisoindol-1-one has a molecular weight of 332.14 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxypropan-2-ylamino)-7-iodo-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 68809682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).