7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C11H12INO2 — CID 68876412

IUPAC7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccc(CI)cc2C1
InChIInChI=1S/C11H12INO2/c12-6-8-1-2-9-3-4-13(11(14)15)7-10(9)5-8/h1-2,5H,3-4,6-7H2,(H,14,15)
InChIKeyMJOZGRPMKFAONT-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.66
Rot. Bonds1

About 7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 68876412) has the molecular formula C11H12INO2 and a molecular weight of 317.13 g/mol. Its IUPAC name is 7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID68876412
Molecular FormulaC11H12INO2
Molecular Weight317.13 g/mol
Exact Mass316.99
IUPAC Name7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccc(CI)cc2C1
InChIInChI=1S/C11H12INO2/c12-6-8-1-2-9-3-4-13(11(14)15)7-10(9)5-8/h1-2,5H,3-4,6-7H2,(H,14,15)
InChIKeyMJOZGRPMKFAONT-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 68876412) is 7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2ccc(CI)cc2C1.
What is the InChIKey of 7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is MJOZGRPMKFAONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO2/c12-6-8-1-2-9-3-4-13(11(14)15)7-10(9)5-8/h1-2,5H,3-4,6-7H2,(H,14,15).
What are the key properties of 7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 317.13 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 68876412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).