3-chloroisoquinoline

C9H6ClN — CID 640968

IUPAC3-chloroisoquinoline
SMILESClc1cc2ccccc2cn1
InChIInChI=1S/C9H6ClN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H
InChIKeyCPCMFADZMOYDSZ-UHFFFAOYSA-N
MW163.61 g/mol
LogP2.89
Rot. Bonds

About 3-chloroisoquinoline

3-chloroisoquinoline (PubChem CID 640968) has the molecular formula C9H6ClN and a molecular weight of 163.61 g/mol. Its IUPAC name is 3-chloroisoquinoline.

Molecular Properties

Compound Name3-chloroisoquinoline
PubChem CID640968
Molecular FormulaC9H6ClN
Molecular Weight163.61 g/mol
Exact Mass163.02
IUPAC Name3-chloroisoquinoline
SMILESClc1cc2ccccc2cn1
InChIInChI=1S/C9H6ClN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H
InChIKeyCPCMFADZMOYDSZ-UHFFFAOYSA-N
XLogP2.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.61
LogP ≤ 52.89
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
Lauryl Isoquinolinium Bromide
CID 7132
3-Phenylpyridine
CID 13886
4,7-Dichloroquinoline
CID 6866
6-Chloroquinoline
CID 69163
8-Chloroquinoline
CID 69139
3-Methylisoquinoline
CID 14306
5,6,7,8-Tetrahydroisoquinoline
CID 119010
isoquinolin-N-oxide
CID 290378
4-Chlorobenzo(f)isoquinoline
CID 11401613
3-Phenylisoquinoline
CID 609614
1-Phenylisoquinoline
CID 137882

Frequently Asked Questions

What is the IUPAC name of 3-chloroisoquinoline?
The IUPAC name of 3-chloroisoquinoline (CID 640968) is 3-chloroisoquinoline.
What is the SMILES notation for 3-chloroisoquinoline?
The canonical SMILES for 3-chloroisoquinoline is Clc1cc2ccccc2cn1.
What is the InChIKey of 3-chloroisoquinoline?
The InChIKey is CPCMFADZMOYDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H.
What are the key properties of 3-chloroisoquinoline?
3-chloroisoquinoline has a molecular weight of 163.61 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroisoquinoline is sourced from PubChem (CID 640968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).