2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid

C10H8INO3 — CID 87577811

IUPAC2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2C(=O)N1I
InChIInChI=1S/C10H8INO3/c11-12-8(10(14)15)5-6-3-1-2-4-7(6)9(12)13/h1-4,8H,5H2,(H,14,15)
InChIKeyUKYKLRPSCXNRTD-UHFFFAOYSA-N
MW317.08 g/mol
LogP1.49
Rot. Bonds1

About 2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid

2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid (PubChem CID 87577811) has the molecular formula C10H8INO3 and a molecular weight of 317.08 g/mol. Its IUPAC name is 2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
PubChem CID87577811
Molecular FormulaC10H8INO3
Molecular Weight317.08 g/mol
Exact Mass316.95
IUPAC Name2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2C(=O)N1I
InChIInChI=1S/C10H8INO3/c11-12-8(10(14)15)5-6-3-1-2-4-7(6)9(12)13/h1-4,8H,5H2,(H,14,15)
InChIKeyUKYKLRPSCXNRTD-UHFFFAOYSA-N
XLogP1.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.08
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid?
The IUPAC name of 2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid (CID 87577811) is 2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2C(=O)N1I.
What is the InChIKey of 2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid?
The InChIKey is UKYKLRPSCXNRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO3/c11-12-8(10(14)15)5-6-3-1-2-4-7(6)9(12)13/h1-4,8H,5H2,(H,14,15).
What are the key properties of 2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid?
2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid has a molecular weight of 317.08 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 87577811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).