3,4-dichloroisoquinoline

C9H5Cl2N — CID 91477287

IUPAC3,4-dichloroisoquinoline
SMILESClc1ncc2ccccc2c1Cl
InChIInChI=1S/C9H5Cl2N/c10-8-7-4-2-1-3-6(7)5-12-9(8)11/h1-5H
InChIKeyAIHCYBZNYRQQNZ-UHFFFAOYSA-N
MW198.05 g/mol
LogP3.54
Rot. Bonds

About 3,4-dichloroisoquinoline

3,4-dichloroisoquinoline (PubChem CID 91477287) has the molecular formula C9H5Cl2N and a molecular weight of 198.05 g/mol. Its IUPAC name is 3,4-dichloroisoquinoline.

Molecular Properties

Compound Name3,4-dichloroisoquinoline
PubChem CID91477287
Molecular FormulaC9H5Cl2N
Molecular Weight198.05 g/mol
Exact Mass196.98
IUPAC Name3,4-dichloroisoquinoline
SMILESClc1ncc2ccccc2c1Cl
InChIInChI=1S/C9H5Cl2N/c10-8-7-4-2-1-3-6(7)5-12-9(8)11/h1-5H
InChIKeyAIHCYBZNYRQQNZ-UHFFFAOYSA-N
XLogP3.54
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.05
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloroisoquinoline?
The IUPAC name of 3,4-dichloroisoquinoline (CID 91477287) is 3,4-dichloroisoquinoline.
What is the SMILES notation for 3,4-dichloroisoquinoline?
The canonical SMILES for 3,4-dichloroisoquinoline is Clc1ncc2ccccc2c1Cl.
What is the InChIKey of 3,4-dichloroisoquinoline?
The InChIKey is AIHCYBZNYRQQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N/c10-8-7-4-2-1-3-6(7)5-12-9(8)11/h1-5H.
What are the key properties of 3,4-dichloroisoquinoline?
3,4-dichloroisoquinoline has a molecular weight of 198.05 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloroisoquinoline is sourced from PubChem (CID 91477287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).