3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid

C12H12INO3 — CID 79788391

IUPAC3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid
SMILESO=C(O)CCN1CCc2ccc(I)cc2C1=O
InChIInChI=1S/C12H12INO3/c13-9-2-1-8-3-5-14(6-4-11(15)16)12(17)10(8)7-9/h1-2,7H,3-6H2,(H,15,16)
InChIKeyCMKUTUVYDBRCDV-UHFFFAOYSA-N
MW345.14 g/mol
LogP1.76
Rot. Bonds3

About 3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid

3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid (PubChem CID 79788391) has the molecular formula C12H12INO3 and a molecular weight of 345.14 g/mol. Its IUPAC name is 3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid
PubChem CID79788391
Molecular FormulaC12H12INO3
Molecular Weight345.14 g/mol
Exact Mass344.99
IUPAC Name3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid
SMILESO=C(O)CCN1CCc2ccc(I)cc2C1=O
InChIInChI=1S/C12H12INO3/c13-9-2-1-8-3-5-14(6-4-11(15)16)12(17)10(8)7-9/h1-2,7H,3-6H2,(H,15,16)
InChIKeyCMKUTUVYDBRCDV-UHFFFAOYSA-N
XLogP1.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 51.76
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 3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid?
The IUPAC name of 3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid (CID 79788391) is 3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid.
What is the SMILES notation for 3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid?
The canonical SMILES for 3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid is O=C(O)CCN1CCc2ccc(I)cc2C1=O.
What is the InChIKey of 3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid?
The InChIKey is CMKUTUVYDBRCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO3/c13-9-2-1-8-3-5-14(6-4-11(15)16)12(17)10(8)7-9/h1-2,7H,3-6H2,(H,15,16).
What are the key properties of 3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid?
3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid has a molecular weight of 345.14 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid is sourced from PubChem (CID 79788391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).