1-chloro-5-iodo-6-methylisoquinoline

C10H7ClIN — CID 58466468

IUPAC1-chloro-5-iodo-6-methylisoquinoline
SMILESCc1ccc2c(Cl)nccc2c1I
InChIInChI=1S/C10H7ClIN/c1-6-2-3-8-7(9(6)12)4-5-13-10(8)11/h2-5H,1H3
InChIKeyGQSVZYOVPWSZIX-UHFFFAOYSA-N
MW303.53 g/mol
LogP3.80
Rot. Bonds

About 1-chloro-5-iodo-6-methylisoquinoline

1-chloro-5-iodo-6-methylisoquinoline (PubChem CID 58466468) has the molecular formula C10H7ClIN and a molecular weight of 303.53 g/mol. Its IUPAC name is 1-chloro-5-iodo-6-methylisoquinoline.

Molecular Properties

Compound Name1-chloro-5-iodo-6-methylisoquinoline
PubChem CID58466468
Molecular FormulaC10H7ClIN
Molecular Weight303.53 g/mol
Exact Mass302.93
IUPAC Name1-chloro-5-iodo-6-methylisoquinoline
SMILESCc1ccc2c(Cl)nccc2c1I
InChIInChI=1S/C10H7ClIN/c1-6-2-3-8-7(9(6)12)4-5-13-10(8)11/h2-5H,1H3
InChIKeyGQSVZYOVPWSZIX-UHFFFAOYSA-N
XLogP3.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-iodo-6-methylisoquinoline?
The IUPAC name of 1-chloro-5-iodo-6-methylisoquinoline (CID 58466468) is 1-chloro-5-iodo-6-methylisoquinoline.
What is the SMILES notation for 1-chloro-5-iodo-6-methylisoquinoline?
The canonical SMILES for 1-chloro-5-iodo-6-methylisoquinoline is Cc1ccc2c(Cl)nccc2c1I.
What is the InChIKey of 1-chloro-5-iodo-6-methylisoquinoline?
The InChIKey is GQSVZYOVPWSZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClIN/c1-6-2-3-8-7(9(6)12)4-5-13-10(8)11/h2-5H,1H3.
What are the key properties of 1-chloro-5-iodo-6-methylisoquinoline?
1-chloro-5-iodo-6-methylisoquinoline has a molecular weight of 303.53 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-iodo-6-methylisoquinoline is sourced from PubChem (CID 58466468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).