1,4-dichloroisoquinoline

C9H5Cl2N — CID 640955

IUPAC1,4-dichloroisoquinoline
SMILESClc1cnc(Cl)c2ccccc12
InChIInChI=1S/C9H5Cl2N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H
InChIKeyHAOKHVBZPIURMZ-UHFFFAOYSA-N
MW198.05 g/mol
LogP3.54
Rot. Bonds

About 1,4-dichloroisoquinoline

1,4-dichloroisoquinoline (PubChem CID 640955) has the molecular formula C9H5Cl2N and a molecular weight of 198.05 g/mol. Its IUPAC name is 1,4-dichloroisoquinoline.

Molecular Properties

Compound Name1,4-dichloroisoquinoline
PubChem CID640955
Molecular FormulaC9H5Cl2N
Molecular Weight198.05 g/mol
Exact Mass196.98
IUPAC Name1,4-dichloroisoquinoline
SMILESClc1cnc(Cl)c2ccccc12
InChIInChI=1S/C9H5Cl2N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H
InChIKeyHAOKHVBZPIURMZ-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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Related Compounds

Isoquinoline
CID 8405
4,7-Dichloroquinoline
CID 6866
6-Chloroquinoline
CID 69163
8-Chloroquinoline
CID 69139
isoquinolin-N-oxide
CID 290378
4-Chlorobenzo(f)isoquinoline
CID 11401613
4-Chloroquinoline
CID 69140
5-Chloroquinoline
CID 69458
N-Methylisoquinolinium iodide
CID 19850
Isoquinoline, 1-chloro-
CID 140539
7-Chloroquinoline
CID 521963
Isoquinoline hydrochloride
CID 88878

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloroisoquinoline?
The IUPAC name of 1,4-dichloroisoquinoline (CID 640955) is 1,4-dichloroisoquinoline.
What is the SMILES notation for 1,4-dichloroisoquinoline?
The canonical SMILES for 1,4-dichloroisoquinoline is Clc1cnc(Cl)c2ccccc12.
What is the InChIKey of 1,4-dichloroisoquinoline?
The InChIKey is HAOKHVBZPIURMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H.
What are the key properties of 1,4-dichloroisoquinoline?
1,4-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 1,4-dichloroisoquinoline is sourced from PubChem (CID 640955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).