4-iodo-2-(4-methylphenyl)isoquinolin-1-one

C16H12INO — CID 164853851

IUPAC4-iodo-2-(4-methylphenyl)isoquinolin-1-one
SMILESCc1ccc(-n2cc(I)c3ccccc3c2=O)cc1
InChIInChI=1S/C16H12INO/c1-11-6-8-12(9-7-11)18-10-15(17)13-4-2-3-5-14(13)16(18)19/h2-10H,1H3
InChIKeyJFOBAOGRBULHLE-UHFFFAOYSA-N
MW361.18 g/mol
LogP3.90
Rot. Bonds1

About 4-iodo-2-(4-methylphenyl)isoquinolin-1-one

4-iodo-2-(4-methylphenyl)isoquinolin-1-one (PubChem CID 164853851) has the molecular formula C16H12INO and a molecular weight of 361.18 g/mol. Its IUPAC name is 4-iodo-2-(4-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-iodo-2-(4-methylphenyl)isoquinolin-1-one
PubChem CID164853851
Molecular FormulaC16H12INO
Molecular Weight361.18 g/mol
Exact Mass361.00
IUPAC Name4-iodo-2-(4-methylphenyl)isoquinolin-1-one
SMILESCc1ccc(-n2cc(I)c3ccccc3c2=O)cc1
InChIInChI=1S/C16H12INO/c1-11-6-8-12(9-7-11)18-10-15(17)13-4-2-3-5-14(13)16(18)19/h2-10H,1H3
InChIKeyJFOBAOGRBULHLE-UHFFFAOYSA-N
XLogP3.90
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 53.90
H-Bond Donors ≤ 50
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 4-iodo-2-(4-methylphenyl)isoquinolin-1-one?
The IUPAC name of 4-iodo-2-(4-methylphenyl)isoquinolin-1-one (CID 164853851) is 4-iodo-2-(4-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-iodo-2-(4-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-iodo-2-(4-methylphenyl)isoquinolin-1-one is Cc1ccc(-n2cc(I)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-iodo-2-(4-methylphenyl)isoquinolin-1-one?
The InChIKey is JFOBAOGRBULHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12INO/c1-11-6-8-12(9-7-11)18-10-15(17)13-4-2-3-5-14(13)16(18)19/h2-10H,1H3.
What are the key properties of 4-iodo-2-(4-methylphenyl)isoquinolin-1-one?
4-iodo-2-(4-methylphenyl)isoquinolin-1-one has a molecular weight of 361.18 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(4-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 164853851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).