4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one

C12H11FN2O2 — CID 169279178

IUPAC4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one
SMILESC=C(OCC)c1n[nH]c(=O)c2cccc(F)c12
InChIInChI=1S/C12H11FN2O2/c1-3-17-7(2)11-10-8(12(16)15-14-11)5-4-6-9(10)13/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyOXSLVAUUUFZOIH-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.07
Rot. Bonds3

About 4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one

4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one (PubChem CID 169279178) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one
PubChem CID169279178
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one
SMILESC=C(OCC)c1n[nH]c(=O)c2cccc(F)c12
InChIInChI=1S/C12H11FN2O2/c1-3-17-7(2)11-10-8(12(16)15-14-11)5-4-6-9(10)13/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyOXSLVAUUUFZOIH-UHFFFAOYSA-N
XLogP2.07
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[ethyl-(4-oxo-3H-phthalazine-1-carbonyl)amino]acetate
CID 78901933
ethyl 3-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)propanoate
CID 54285266
[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530760
2-(1-ethoxyethenyl)-6-fluorobenzaldehyde
CID 165465626
ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate
CID 58739134
4-ethyl-5-fluoro-2H-isoquinolin-1-one
CID 115063173
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785207
ethyl 3-(2-fluorophenyl)-6-oxo-1H-pyridazine-5-carboxylate
CID 121205182
ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid
CID 137354653
N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 115969083
4-acetyl-6,7-difluoro-2H-phthalazin-1-one
CID 169279036
7-fluoro-4-prop-1-en-2-yl-2H-phthalazin-1-one
CID 175783636

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one?
The IUPAC name of 4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one (CID 169279178) is 4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one.
What is the SMILES notation for 4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one?
The canonical SMILES for 4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one is C=C(OCC)c1n[nH]c(=O)c2cccc(F)c12.
What is the InChIKey of 4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one?
The InChIKey is OXSLVAUUUFZOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-3-17-7(2)11-10-8(12(16)15-14-11)5-4-6-9(10)13/h4-6H,2-3H2,1H3,(H,15,16).
What are the key properties of 4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one?
4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one has a molecular weight of 234.23 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethenyl)-5-fluoro-2H-phthalazin-1-one is sourced from PubChem (CID 169279178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).