5-fluoro-8-nitro-2H-isoquinolin-1-one

C9H5FN2O3 — CID 82572142

IUPAC5-fluoro-8-nitro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(F)ccc([N+](=O)[O-])c12
InChIInChI=1S/C9H5FN2O3/c10-6-1-2-7(12(14)15)8-5(6)3-4-11-9(8)13/h1-4H,(H,11,13)
InChIKeyQRLXGDIPSFBTHP-UHFFFAOYSA-N
MW208.15 g/mol
LogP1.58
Rot. Bonds1

About 5-fluoro-8-nitro-2H-isoquinolin-1-one

5-fluoro-8-nitro-2H-isoquinolin-1-one (PubChem CID 82572142) has the molecular formula C9H5FN2O3 and a molecular weight of 208.15 g/mol. Its IUPAC name is 5-fluoro-8-nitro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-fluoro-8-nitro-2H-isoquinolin-1-one
PubChem CID82572142
Molecular FormulaC9H5FN2O3
Molecular Weight208.15 g/mol
Exact Mass208.03
IUPAC Name5-fluoro-8-nitro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(F)ccc([N+](=O)[O-])c12
InChIInChI=1S/C9H5FN2O3/c10-6-1-2-7(12(14)15)8-5(6)3-4-11-9(8)13/h1-4H,(H,11,13)
InChIKeyQRLXGDIPSFBTHP-UHFFFAOYSA-N
XLogP1.58
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-8-nitro-2H-isoquinolin-1-one
CID 82572170
8-chloro-5-nitro-2H-isoquinolin-1-one
CID 82572145
8-fluoro-5-methyl-2H-isoquinolin-1-one
CID 114517488
5-fluoro-8-nitroisoquinoline-1-carbonitrile
CID 82571543
5-fluoro-2H-isoquinolin-1-one
CID 22250167
7-nitro-1H-indol-4-amine
CID 83816689
4-methyl-5-nitro-1H-indole;4-methyl-5-nitro-1H-indole-2,3-dione
CID 158642932
4-fluoro-3-iodo-7-nitro-1H-indole
CID 170949560
7-methyl-4-nitro-1H-indole
CID 21218311
3-(chloromethyl)-4-nitro-1H-pyridin-2-one
CID 131187844
7,8-difluoro-2H-isoquinolin-1-one
CID 101190154
1,5,9-trinitrotriphenylene
CID 86227277

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-nitro-2H-isoquinolin-1-one?
The IUPAC name of 5-fluoro-8-nitro-2H-isoquinolin-1-one (CID 82572142) is 5-fluoro-8-nitro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-fluoro-8-nitro-2H-isoquinolin-1-one?
The canonical SMILES for 5-fluoro-8-nitro-2H-isoquinolin-1-one is O=c1[nH]ccc2c(F)ccc([N+](=O)[O-])c12.
What is the InChIKey of 5-fluoro-8-nitro-2H-isoquinolin-1-one?
The InChIKey is QRLXGDIPSFBTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2O3/c10-6-1-2-7(12(14)15)8-5(6)3-4-11-9(8)13/h1-4H,(H,11,13).
What are the key properties of 5-fluoro-8-nitro-2H-isoquinolin-1-one?
5-fluoro-8-nitro-2H-isoquinolin-1-one has a molecular weight of 208.15 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-nitro-2H-isoquinolin-1-one is sourced from PubChem (CID 82572142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).