1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione

C12H9FO4 — CID 58859533

IUPAC1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione
SMILESCC(=O)C(=O)C1COc2ccc(F)cc2C1=O
InChIInChI=1S/C12H9FO4/c1-6(14)11(15)9-5-17-10-3-2-7(13)4-8(10)12(9)16/h2-4,9H,5H2,1H3
InChIKeyALNNXCOWWZYCLK-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.18
Rot. Bonds2

About 1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione

1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione (PubChem CID 58859533) has the molecular formula C12H9FO4 and a molecular weight of 236.20 g/mol. Its IUPAC name is 1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione.

Molecular Properties

Compound Name1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione
PubChem CID58859533
Molecular FormulaC12H9FO4
Molecular Weight236.20 g/mol
Exact Mass236.05
IUPAC Name1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione
SMILESCC(=O)C(=O)C1COc2ccc(F)cc2C1=O
InChIInChI=1S/C12H9FO4/c1-6(14)11(15)9-5-17-10-3-2-7(13)4-8(10)12(9)16/h2-4,9H,5H2,1H3
InChIKeyALNNXCOWWZYCLK-UHFFFAOYSA-N
XLogP1.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate
CID 67304517
6-fluoro-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-2,3-dihydrochromen-4-one
CID 175050793
N-(cyclohexylmethyl)-2-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-N-methylacetamide
CID 19017813
N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide
CID 110478649
(3R)-7-fluoro-3-methyl-2,3-dihydrochromen-4-one
CID 97050179
1-(4-oxo-2,3-dihydrochromen-3-yl)butane-1,2-dione
CID 56993731
(1aR,7aS)-5-fluoro-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid
CID 97034451
methyl 5-fluoro-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
CID 102547387
4-oxo-2,3-dihydrochromene-3-carboxylic acid
CID 68674763
7-fluoro-3-methoxy-2,3-dihydrochromen-4-one
CID 130039343
3-hydroxy-6-methyl-2,3-dihydrochromen-4-one
CID 67687788
6-fluoro-2,3-dihydro-1,3-benzoxazin-4-one
CID 172601912

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione?
The IUPAC name of 1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione (CID 58859533) is 1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione.
What is the SMILES notation for 1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione?
The canonical SMILES for 1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione is CC(=O)C(=O)C1COc2ccc(F)cc2C1=O.
What is the InChIKey of 1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione?
The InChIKey is ALNNXCOWWZYCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO4/c1-6(14)11(15)9-5-17-10-3-2-7(13)4-8(10)12(9)16/h2-4,9H,5H2,1H3.
What are the key properties of 1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione?
1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione has a molecular weight of 236.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-4-oxo-2,3-dihydrochromen-3-yl)propane-1,2-dione is sourced from PubChem (CID 58859533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).