(E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid

C13H8FNO6 — CID 170873213

IUPAC(E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1coc2c([N+](=O)[O-])cc(F)cc2c1=O)C(=O)O
InChIInChI=1S/C13H8FNO6/c1-6(13(17)18)2-7-5-21-12-9(11(7)16)3-8(14)4-10(12)15(19)20/h2-5H,1H3,(H,17,18)/b6-2+
InChIKeyQDSJPHNEZIAHNL-QHHAFSJGSA-N
MW293.21 g/mol
LogP2.33
Rot. Bonds3

About (E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid

(E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid (PubChem CID 170873213) has the molecular formula C13H8FNO6 and a molecular weight of 293.21 g/mol. Its IUPAC name is (E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid
PubChem CID170873213
Molecular FormulaC13H8FNO6
Molecular Weight293.21 g/mol
Exact Mass293.03
IUPAC Name(E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1coc2c([N+](=O)[O-])cc(F)cc2c1=O)C(=O)O
InChIInChI=1S/C13H8FNO6/c1-6(13(17)18)2-7-5-21-12-9(11(7)16)3-8(14)4-10(12)15(19)20/h2-5H,1H3,(H,17,18)/b6-2+
InChIKeyQDSJPHNEZIAHNL-QHHAFSJGSA-N
XLogP2.33
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-fluoro-8-nitro-4-oxochromene-3-carboxylate
CID 165353399
8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde
CID 139223725
8-bromo-6-fluoro-4-oxochromene-3-carbaldehyde
CID 30034673
4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid
CID 77074661
ethyl 6-fluoro-8-nitro-4-oxochromene-2-carboxylate
CID 71734867
(E)-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-enoic acid
CID 66774250
(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enoic acid
CID 22292345
(E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid
CID 170873493
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
2-amino-5-fluoro-3-nitrobenzoic acid;ethane
CID 144759902
2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid
CID 171015626
6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24920380

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid (CID 170873213) is (E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid is C/C(=C\c1coc2c([N+](=O)[O-])cc(F)cc2c1=O)C(=O)O.
What is the InChIKey of (E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid?
The InChIKey is QDSJPHNEZIAHNL-QHHAFSJGSA-N. The full InChI is InChI=1S/C13H8FNO6/c1-6(13(17)18)2-7-5-21-12-9(11(7)16)3-8(14)4-10(12)15(19)20/h2-5H,1H3,(H,17,18)/b6-2+.
What are the key properties of (E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid?
(E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid has a molecular weight of 293.21 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).