ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate

C12H8FNO6 — CID 71734867

IUPACethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(F)cc([N+](=O)[O-])c2o1
InChIInChI=1S/C12H8FNO6/c1-2-19-12(16)10-5-9(15)7-3-6(13)4-8(14(17)18)11(7)20-10/h3-5H,2H2,1H3
InChIKeySELIQANZCJCZEJ-UHFFFAOYSA-N
MW281.20 g/mol
LogP2.02
Rot. Bonds3

About ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate

ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate (PubChem CID 71734867) has the molecular formula C12H8FNO6 and a molecular weight of 281.20 g/mol. Its IUPAC name is ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate
PubChem CID71734867
Molecular FormulaC12H8FNO6
Molecular Weight281.20 g/mol
Exact Mass281.03
IUPAC Nameethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(F)cc([N+](=O)[O-])c2o1
InChIInChI=1S/C12H8FNO6/c1-2-19-12(16)10-5-9(15)7-3-6(13)4-8(14(17)18)11(7)20-10/h3-5H,2H2,1H3
InChIKeySELIQANZCJCZEJ-UHFFFAOYSA-N
XLogP2.02
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate
CID 5378077
ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate
CID 22142188
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate
CID 628562
ethyl 6-amino-7-hydroxy-4-oxochromene-2-carboxylate
CID 5377214
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 7-ethyl-4-oxochromene-2-carboxylate
CID 22924455
methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate
CID 165353399
ethyl 7-iodo-4-oxochromene-2-carboxylate
CID 119089265
ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960759
(2-nitrophenyl)methyl 4-oxochromene-2-carboxylate
CID 7968421

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate (CID 71734867) is ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2cc(F)cc([N+](=O)[O-])c2o1.
What is the InChIKey of ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate?
The InChIKey is SELIQANZCJCZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO6/c1-2-19-12(16)10-5-9(15)7-3-6(13)4-8(14(17)18)11(7)20-10/h3-5H,2H2,1H3.
What are the key properties of ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate?
ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate has a molecular weight of 281.20 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate is sourced from PubChem (CID 71734867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).