1-(4-iodophenyl)-3-methylisoquinoline

C16H12IN — CID 19601654

IUPAC1-(4-iodophenyl)-3-methylisoquinoline
SMILESCc1cc2ccccc2c(-c2ccc(I)cc2)n1
InChIInChI=1S/C16H12IN/c1-11-10-13-4-2-3-5-15(13)16(18-11)12-6-8-14(17)9-7-12/h2-10H,1H3
InChIKeyNQZGLODJBDNSLQ-UHFFFAOYSA-N
MW345.18 g/mol
LogP4.81
Rot. Bonds1

About 1-(4-iodophenyl)-3-methylisoquinoline

1-(4-iodophenyl)-3-methylisoquinoline (PubChem CID 19601654) has the molecular formula C16H12IN and a molecular weight of 345.18 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-methylisoquinoline.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-methylisoquinoline
PubChem CID19601654
Molecular FormulaC16H12IN
Molecular Weight345.18 g/mol
Exact Mass345.00
IUPAC Name1-(4-iodophenyl)-3-methylisoquinoline
SMILESCc1cc2ccccc2c(-c2ccc(I)cc2)n1
InChIInChI=1S/C16H12IN/c1-11-10-13-4-2-3-5-15(13)16(18-11)12-6-8-14(17)9-7-12/h2-10H,1H3
InChIKeyNQZGLODJBDNSLQ-UHFFFAOYSA-N
XLogP4.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-iodophenyl)-3-methylisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-methylisoquinoline?
The IUPAC name of 1-(4-iodophenyl)-3-methylisoquinoline (CID 19601654) is 1-(4-iodophenyl)-3-methylisoquinoline.
What is the SMILES notation for 1-(4-iodophenyl)-3-methylisoquinoline?
The canonical SMILES for 1-(4-iodophenyl)-3-methylisoquinoline is Cc1cc2ccccc2c(-c2ccc(I)cc2)n1.
What is the InChIKey of 1-(4-iodophenyl)-3-methylisoquinoline?
The InChIKey is NQZGLODJBDNSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12IN/c1-11-10-13-4-2-3-5-15(13)16(18-11)12-6-8-14(17)9-7-12/h2-10H,1H3.
What are the key properties of 1-(4-iodophenyl)-3-methylisoquinoline?
1-(4-iodophenyl)-3-methylisoquinoline has a molecular weight of 345.18 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-methylisoquinoline is sourced from PubChem (CID 19601654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).