1-ethoxy-7-fluoro-2H-isoquinolin-3-one

C11H10FNO2 — CID 138974695

IUPAC1-ethoxy-7-fluoro-2H-isoquinolin-3-one
SMILESCCOc1[nH]c(=O)cc2ccc(F)cc12
InChIInChI=1S/C11H10FNO2/c1-2-15-11-9-6-8(12)4-3-7(9)5-10(14)13-11/h3-6H,2H2,1H3,(H,13,14)
InChIKeyGGYHJBABLJAYBQ-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.07
Rot. Bonds2

About 1-ethoxy-7-fluoro-2H-isoquinolin-3-one

1-ethoxy-7-fluoro-2H-isoquinolin-3-one (PubChem CID 138974695) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 1-ethoxy-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-ethoxy-7-fluoro-2H-isoquinolin-3-one
PubChem CID138974695
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name1-ethoxy-7-fluoro-2H-isoquinolin-3-one
SMILESCCOc1[nH]c(=O)cc2ccc(F)cc12
InChIInChI=1S/C11H10FNO2/c1-2-15-11-9-6-8(12)4-3-7(9)5-10(14)13-11/h3-6H,2H2,1H3,(H,13,14)
InChIKeyGGYHJBABLJAYBQ-UHFFFAOYSA-N
XLogP2.07
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethoxy-8-fluoro-2H-isoquinolin-3-one
CID 138974315
1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one
CID 138975128
Pyrano[2,3-b]pyridine, 3,4-dihydro-7-hydroxy-5-methyl-
CID 171384690
1-methoxy-2H-isoquinolin-3-one
CID 126737660
1-fluoro-6-methoxy-2H-isoquinolin-3-one
CID 68249567
6-fluoro-1-hydroxy-2H-isoquinolin-3-one
CID 90817847
6-bromo-1-ethoxy-2H-isoquinolin-3-one
CID 138974387
6-chloro-1-ethoxy-2H-isoquinolin-3-one
CID 138974970
5-but-3-enyl-6-methoxy-1H-pyridin-2-one
CID 164674208
1-ethoxy-2H-isoquinolin-3-one
CID 168330143
4-(Difluoromethyl)-6-methoxy-5-methylpyridin-2-ol
CID 118801364
5-(difluoromethyl)-6-methoxy-4-methyl-1H-pyridin-2-one
CID 130083155

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-7-fluoro-2H-isoquinolin-3-one?
The IUPAC name of 1-ethoxy-7-fluoro-2H-isoquinolin-3-one (CID 138974695) is 1-ethoxy-7-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-ethoxy-7-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for 1-ethoxy-7-fluoro-2H-isoquinolin-3-one is CCOc1[nH]c(=O)cc2ccc(F)cc12.
What is the InChIKey of 1-ethoxy-7-fluoro-2H-isoquinolin-3-one?
The InChIKey is GGYHJBABLJAYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-2-15-11-9-6-8(12)4-3-7(9)5-10(14)13-11/h3-6H,2H2,1H3,(H,13,14).
What are the key properties of 1-ethoxy-7-fluoro-2H-isoquinolin-3-one?
1-ethoxy-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 207.20 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 138974695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).