1,7-dichloro-4-ethylisoquinoline

C11H9Cl2N — CID 115063307

IUPAC1,7-dichloro-4-ethylisoquinoline
SMILESCCc1cnc(Cl)c2cc(Cl)ccc12
InChIInChI=1S/C11H9Cl2N/c1-2-7-6-14-11(13)10-5-8(12)3-4-9(7)10/h3-6H,2H2,1H3
InChIKeyKLTCYGRSENGHFX-UHFFFAOYSA-N
MW226.11 g/mol
LogP4.10
Rot. Bonds1

About 1,7-dichloro-4-ethylisoquinoline

1,7-dichloro-4-ethylisoquinoline (PubChem CID 115063307) has the molecular formula C11H9Cl2N and a molecular weight of 226.11 g/mol. Its IUPAC name is 1,7-dichloro-4-ethylisoquinoline.

Molecular Properties

Compound Name1,7-dichloro-4-ethylisoquinoline
PubChem CID115063307
Molecular FormulaC11H9Cl2N
Molecular Weight226.11 g/mol
Exact Mass225.01
IUPAC Name1,7-dichloro-4-ethylisoquinoline
SMILESCCc1cnc(Cl)c2cc(Cl)ccc12
InChIInChI=1S/C11H9Cl2N/c1-2-7-6-14-11(13)10-5-8(12)3-4-9(7)10/h3-6H,2H2,1H3
InChIKeyKLTCYGRSENGHFX-UHFFFAOYSA-N
XLogP4.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,7-dichloro-4-ethylisoquinoline 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 1,7-dichloro-4-ethylisoquinoline?
The IUPAC name of 1,7-dichloro-4-ethylisoquinoline (CID 115063307) is 1,7-dichloro-4-ethylisoquinoline.
What is the SMILES notation for 1,7-dichloro-4-ethylisoquinoline?
The canonical SMILES for 1,7-dichloro-4-ethylisoquinoline is CCc1cnc(Cl)c2cc(Cl)ccc12.
What is the InChIKey of 1,7-dichloro-4-ethylisoquinoline?
The InChIKey is KLTCYGRSENGHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N/c1-2-7-6-14-11(13)10-5-8(12)3-4-9(7)10/h3-6H,2H2,1H3.
What are the key properties of 1,7-dichloro-4-ethylisoquinoline?
1,7-dichloro-4-ethylisoquinoline has a molecular weight of 226.11 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dichloro-4-ethylisoquinoline is sourced from PubChem (CID 115063307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).