1-chloro-4-ethoxy-6-methoxyisoquinoline

C12H12ClNO2 — CID 71743057

IUPAC1-chloro-4-ethoxy-6-methoxyisoquinoline
SMILESCCOc1cnc(Cl)c2ccc(OC)cc12
InChIInChI=1S/C12H12ClNO2/c1-3-16-11-7-14-12(13)9-5-4-8(15-2)6-10(9)11/h4-7H,3H2,1-2H3
InChIKeyXUSFLJOHOUJCBP-UHFFFAOYSA-N
MW237.69 g/mol
LogP3.30
Rot. Bonds3

About 1-chloro-4-ethoxy-6-methoxyisoquinoline

1-chloro-4-ethoxy-6-methoxyisoquinoline (PubChem CID 71743057) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 1-chloro-4-ethoxy-6-methoxyisoquinoline.

Molecular Properties

Compound Name1-chloro-4-ethoxy-6-methoxyisoquinoline
PubChem CID71743057
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name1-chloro-4-ethoxy-6-methoxyisoquinoline
SMILESCCOc1cnc(Cl)c2ccc(OC)cc12
InChIInChI=1S/C12H12ClNO2/c1-3-16-11-7-14-12(13)9-5-4-8(15-2)6-10(9)11/h4-7H,3H2,1-2H3
InChIKeyXUSFLJOHOUJCBP-UHFFFAOYSA-N
XLogP3.30
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-chloro-4-ethoxy-6-methoxyisoquinoline?
The IUPAC name of 1-chloro-4-ethoxy-6-methoxyisoquinoline (CID 71743057) is 1-chloro-4-ethoxy-6-methoxyisoquinoline.
What is the SMILES notation for 1-chloro-4-ethoxy-6-methoxyisoquinoline?
The canonical SMILES for 1-chloro-4-ethoxy-6-methoxyisoquinoline is CCOc1cnc(Cl)c2ccc(OC)cc12.
What is the InChIKey of 1-chloro-4-ethoxy-6-methoxyisoquinoline?
The InChIKey is XUSFLJOHOUJCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-3-16-11-7-14-12(13)9-5-4-8(15-2)6-10(9)11/h4-7H,3H2,1-2H3.
What are the key properties of 1-chloro-4-ethoxy-6-methoxyisoquinoline?
1-chloro-4-ethoxy-6-methoxyisoquinoline has a molecular weight of 237.69 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethoxy-6-methoxyisoquinoline is sourced from PubChem (CID 71743057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).