3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one

C12H12FNO4 — CID 154051691

IUPAC3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one
SMILESCOCCOc1ccc2c(c1)C(=O)C(=NO)C2F
InChIInChI=1S/C12H12FNO4/c1-17-4-5-18-7-2-3-8-9(6-7)12(15)11(14-16)10(8)13/h2-3,6,10,16H,4-5H2,1H3
InChIKeyFJTBJLPGPPHUFB-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.75
Rot. Bonds4

About 3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one

3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one (PubChem CID 154051691) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one.

Molecular Properties

Compound Name3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one
PubChem CID154051691
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one
SMILESCOCCOc1ccc2c(c1)C(=O)C(=NO)C2F
InChIInChI=1S/C12H12FNO4/c1-17-4-5-18-7-2-3-8-9(6-7)12(15)11(14-16)10(8)13/h2-3,6,10,16H,4-5H2,1H3
InChIKeyFJTBJLPGPPHUFB-UHFFFAOYSA-N
XLogP1.75
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
CID 102495295
2-fluoro-5-(2-methoxyethoxy)phenol
CID 125116238
2-chloro-4-(2-methoxyethoxy)phenol
CID 125116302
2-fluoro-4-(2-methoxyethoxy)-1-methylbenzene
CID 21363868
4-(2-methoxyethoxy)benzenesulfonyl fluoride
CID 98661024
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
trifluoro-[2-fluoro-4-(2-methoxyethoxy)phenyl]boranuide
CID 65202575
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
2-[3-(2-methoxyethoxy)phenyl]isoindole-1,3-dione
CID 17169748
ethane;1-fluoro-4-(2-methoxyethoxy)-2-methylbenzene
CID 145070405
5-(2-methoxyethoxy)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 174490296
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one?
The IUPAC name of 3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one (CID 154051691) is 3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one.
What is the SMILES notation for 3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one?
The canonical SMILES for 3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one is COCCOc1ccc2c(c1)C(=O)C(=NO)C2F.
What is the InChIKey of 3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one?
The InChIKey is FJTBJLPGPPHUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-17-4-5-18-7-2-3-8-9(6-7)12(15)11(14-16)10(8)13/h2-3,6,10,16H,4-5H2,1H3.
What are the key properties of 3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one?
3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one has a molecular weight of 253.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one is sourced from PubChem (CID 154051691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).