6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid

C9H8INO2 — CID 130040369

IUPAC6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)C1NCc2ccc(I)cc21
InChIInChI=1S/C9H8INO2/c10-6-2-1-5-4-11-8(9(12)13)7(5)3-6/h1-3,8,11H,4H2,(H,12,13)
InChIKeyMEGIPWZKPZBIRC-UHFFFAOYSA-N
MW289.07 g/mol
LogP1.52
Rot. Bonds1

About 6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid

6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid (PubChem CID 130040369) has the molecular formula C9H8INO2 and a molecular weight of 289.07 g/mol. Its IUPAC name is 6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid
PubChem CID130040369
Molecular FormulaC9H8INO2
Molecular Weight289.07 g/mol
Exact Mass288.96
IUPAC Name6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)C1NCc2ccc(I)cc21
InChIInChI=1S/C9H8INO2/c10-6-2-1-5-4-11-8(9(12)13)7(5)3-6/h1-3,8,11H,4H2,(H,12,13)
InChIKeyMEGIPWZKPZBIRC-UHFFFAOYSA-N
XLogP1.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.07
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130040307
5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130040280
5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 91928411
(1R)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 130609338
(1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 86330126
(1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 130632963
7-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid;hydrochloride
CID 66523703
2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde
CID 174734512
5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 167149925
5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 129205153
(1R)-6-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 130673633
[(3R)-6-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 130961541

Frequently Asked Questions

What is the IUPAC name of 6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of 6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid (CID 130040369) is 6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for 6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for 6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid is O=C(O)C1NCc2ccc(I)cc21.
What is the InChIKey of 6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The InChIKey is MEGIPWZKPZBIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO2/c10-6-2-1-5-4-11-8(9(12)13)7(5)3-6/h1-3,8,11H,4H2,(H,12,13).
What are the key properties of 6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid?
6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid has a molecular weight of 289.07 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2,3-dihydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 130040369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).