4-bromo-2-ethylisoquinolin-1-one

C11H10BrNO — CID 134258740

IUPAC4-bromo-2-ethylisoquinolin-1-one
SMILESCCn1cc(Br)c2ccccc2c1=O
InChIInChI=1S/C11H10BrNO/c1-2-13-7-10(12)8-5-3-4-6-9(8)11(13)14/h3-7H,2H2,1H3
InChIKeyXZIJRZKDHLNBCE-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.78
Rot. Bonds1

About 4-bromo-2-ethylisoquinolin-1-one

4-bromo-2-ethylisoquinolin-1-one (PubChem CID 134258740) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 4-bromo-2-ethylisoquinolin-1-one.

Molecular Properties

Compound Name4-bromo-2-ethylisoquinolin-1-one
PubChem CID134258740
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name4-bromo-2-ethylisoquinolin-1-one
SMILESCCn1cc(Br)c2ccccc2c1=O
InChIInChI=1S/C11H10BrNO/c1-2-13-7-10(12)8-5-3-4-6-9(8)11(13)14/h3-7H,2H2,1H3
InChIKeyXZIJRZKDHLNBCE-UHFFFAOYSA-N
XLogP2.78
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethylisoquinolin-1-one?
The IUPAC name of 4-bromo-2-ethylisoquinolin-1-one (CID 134258740) is 4-bromo-2-ethylisoquinolin-1-one.
What is the SMILES notation for 4-bromo-2-ethylisoquinolin-1-one?
The canonical SMILES for 4-bromo-2-ethylisoquinolin-1-one is CCn1cc(Br)c2ccccc2c1=O.
What is the InChIKey of 4-bromo-2-ethylisoquinolin-1-one?
The InChIKey is XZIJRZKDHLNBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-2-13-7-10(12)8-5-3-4-6-9(8)11(13)14/h3-7H,2H2,1H3.
What are the key properties of 4-bromo-2-ethylisoquinolin-1-one?
4-bromo-2-ethylisoquinolin-1-one has a molecular weight of 252.11 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethylisoquinolin-1-one is sourced from PubChem (CID 134258740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).