1-chloro-4-ethyl-7-methoxyisoquinoline

C12H12ClNO — CID 115063327

IUPAC1-chloro-4-ethyl-7-methoxyisoquinoline
SMILESCCc1cnc(Cl)c2cc(OC)ccc12
InChIInChI=1S/C12H12ClNO/c1-3-8-7-14-12(13)11-6-9(15-2)4-5-10(8)11/h4-7H,3H2,1-2H3
InChIKeyDDKTVUFWFHZPER-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.46
Rot. Bonds2

About 1-chloro-4-ethyl-7-methoxyisoquinoline

1-chloro-4-ethyl-7-methoxyisoquinoline (PubChem CID 115063327) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 1-chloro-4-ethyl-7-methoxyisoquinoline.

Molecular Properties

Compound Name1-chloro-4-ethyl-7-methoxyisoquinoline
PubChem CID115063327
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name1-chloro-4-ethyl-7-methoxyisoquinoline
SMILESCCc1cnc(Cl)c2cc(OC)ccc12
InChIInChI=1S/C12H12ClNO/c1-3-8-7-14-12(13)11-6-9(15-2)4-5-10(8)11/h4-7H,3H2,1-2H3
InChIKeyDDKTVUFWFHZPER-UHFFFAOYSA-N
XLogP3.46
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-4-ethyl-7-methoxyisoquinoline 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-chloro-4-ethyl-7-methoxyisoquinoline?
The IUPAC name of 1-chloro-4-ethyl-7-methoxyisoquinoline (CID 115063327) is 1-chloro-4-ethyl-7-methoxyisoquinoline.
What is the SMILES notation for 1-chloro-4-ethyl-7-methoxyisoquinoline?
The canonical SMILES for 1-chloro-4-ethyl-7-methoxyisoquinoline is CCc1cnc(Cl)c2cc(OC)ccc12.
What is the InChIKey of 1-chloro-4-ethyl-7-methoxyisoquinoline?
The InChIKey is DDKTVUFWFHZPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-3-8-7-14-12(13)11-6-9(15-2)4-5-10(8)11/h4-7H,3H2,1-2H3.
What are the key properties of 1-chloro-4-ethyl-7-methoxyisoquinoline?
1-chloro-4-ethyl-7-methoxyisoquinoline has a molecular weight of 221.69 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethyl-7-methoxyisoquinoline is sourced from PubChem (CID 115063327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).