4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one

C10H9FN2O3 — CID 118098671

IUPAC4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC1NC(=O)c2ccc([N+](=O)[O-])cc2C1F
InChIInChI=1S/C10H9FN2O3/c1-5-9(11)8-4-6(13(15)16)2-3-7(8)10(14)12-5/h2-5,9H,1H3,(H,12,14)
InChIKeyUESGUZWAVKCFKK-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.74
Rot. Bonds1

About 4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one

4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 118098671) has the molecular formula C10H9FN2O3 and a molecular weight of 224.19 g/mol. Its IUPAC name is 4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID118098671
Molecular FormulaC10H9FN2O3
Molecular Weight224.19 g/mol
Exact Mass224.06
IUPAC Name4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC1NC(=O)c2ccc([N+](=O)[O-])cc2C1F
InChIInChI=1S/C10H9FN2O3/c1-5-9(11)8-4-6(13(15)16)2-3-7(8)10(14)12-5/h2-5,9H,1H3,(H,12,14)
InChIKeyUESGUZWAVKCFKK-UHFFFAOYSA-N
XLogP1.74
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.74
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

3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 10798306
4-methyl-6-nitro-1,2,3,4-tetrahydroquinoline
CID 18367059
2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one
CID 70283133
6-nitro-2-pyridin-4-yl-2,3-dihydro-1H-quinazolin-4-one
CID 45113124
(2R)-2-methyl-5-nitro-2,3-dihydroinden-1-one
CID 124630134
6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one
CID 175096543
2-(2-fluoro-4-nitrophenyl)-5-methyl-4,5-dihydro-1H-imidazole
CID 70132056
(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
CID 129390666
(2S)-2-(2-fluoro-5-nitrophenyl)azetidine;hydrochloride
CID 171196811
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
(3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one
CID 146160555

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one (CID 118098671) is 4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one is CC1NC(=O)c2ccc([N+](=O)[O-])cc2C1F.
What is the InChIKey of 4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is UESGUZWAVKCFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O3/c1-5-9(11)8-4-6(13(15)16)2-3-7(8)10(14)12-5/h2-5,9H,1H3,(H,12,14).
What are the key properties of 4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one?
4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 224.19 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 118098671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).