4-bromo-1-ethoxyisoquinoline

C11H10BrNO — CID 614075

IUPAC4-bromo-1-ethoxyisoquinoline
SMILESCCOc1ncc(Br)c2ccccc12
InChIInChI=1S/C11H10BrNO/c1-2-14-11-9-6-4-3-5-8(9)10(12)7-13-11/h3-7H,2H2,1H3
InChIKeyDDQQRHWQJIGGCG-UHFFFAOYSA-N
MW252.11 g/mol
LogP3.40
Rot. Bonds2

About 4-bromo-1-ethoxyisoquinoline

4-bromo-1-ethoxyisoquinoline (PubChem CID 614075) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 4-bromo-1-ethoxyisoquinoline.

Molecular Properties

Compound Name4-bromo-1-ethoxyisoquinoline
PubChem CID614075
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name4-bromo-1-ethoxyisoquinoline
SMILESCCOc1ncc(Br)c2ccccc12
InChIInChI=1S/C11H10BrNO/c1-2-14-11-9-6-4-3-5-8(9)10(12)7-13-11/h3-7H,2H2,1H3
InChIKeyDDQQRHWQJIGGCG-UHFFFAOYSA-N
XLogP3.40
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethoxyisoquinoline?
The IUPAC name of 4-bromo-1-ethoxyisoquinoline (CID 614075) is 4-bromo-1-ethoxyisoquinoline.
What is the SMILES notation for 4-bromo-1-ethoxyisoquinoline?
The canonical SMILES for 4-bromo-1-ethoxyisoquinoline is CCOc1ncc(Br)c2ccccc12.
What is the InChIKey of 4-bromo-1-ethoxyisoquinoline?
The InChIKey is DDQQRHWQJIGGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-2-14-11-9-6-4-3-5-8(9)10(12)7-13-11/h3-7H,2H2,1H3.
What are the key properties of 4-bromo-1-ethoxyisoquinoline?
4-bromo-1-ethoxyisoquinoline has a molecular weight of 252.11 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethoxyisoquinoline is sourced from PubChem (CID 614075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).