methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate

C11H6FNO6 — CID 165353399

IUPACmethyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate
SMILESCOC(=O)c1coc2c([N+](=O)[O-])cc(F)cc2c1=O
InChIInChI=1S/C11H6FNO6/c1-18-11(15)7-4-19-10-6(9(7)14)2-5(12)3-8(10)13(16)17/h2-4H,1H3
InChIKeyDWHQONCIMKZJOG-UHFFFAOYSA-N
MW267.17 g/mol
LogP1.63
Rot. Bonds2

About methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate

methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate (PubChem CID 165353399) has the molecular formula C11H6FNO6 and a molecular weight of 267.17 g/mol. Its IUPAC name is methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate
PubChem CID165353399
Molecular FormulaC11H6FNO6
Molecular Weight267.17 g/mol
Exact Mass267.02
IUPAC Namemethyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate
SMILESCOC(=O)c1coc2c([N+](=O)[O-])cc(F)cc2c1=O
InChIInChI=1S/C11H6FNO6/c1-18-11(15)7-4-19-10-6(9(7)14)2-5(12)3-8(10)13(16)17/h2-4H,1H3
InChIKeyDWHQONCIMKZJOG-UHFFFAOYSA-N
XLogP1.63
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 51.63
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

(E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid
CID 170873213
methyl 6-fluoro-4-oxochromene-3-carboxylate
CID 170871804
methyl 7-nitro-1-benzofuran-3-carboxylate
CID 119022533
methyl 6,8-dimethyl-4-oxochromene-3-carboxylate
CID 170871809
methyl 4-fluoro-2-methyl-6-nitrobenzoate
CID 134647711
ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate
CID 71734867
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 3-bromo-5-fluoro-2-nitrobenzoate
CID 131273964
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate?
The IUPAC name of methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate (CID 165353399) is methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate.
What is the SMILES notation for methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate?
The canonical SMILES for methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate is COC(=O)c1coc2c([N+](=O)[O-])cc(F)cc2c1=O.
What is the InChIKey of methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate?
The InChIKey is DWHQONCIMKZJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FNO6/c1-18-11(15)7-4-19-10-6(9(7)14)2-5(12)3-8(10)13(16)17/h2-4H,1H3.
What are the key properties of methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate?
methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate has a molecular weight of 267.17 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate is sourced from PubChem (CID 165353399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).