6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one

C11H6F3NO4 — CID 740511

IUPAC6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one
SMILESCc1ccc2oc(C(F)(F)F)cc(=O)c2c1[N+](=O)[O-]
InChIInChI=1S/C11H6F3NO4/c1-5-2-3-7-9(10(5)15(17)18)6(16)4-8(19-7)11(12,13)14/h2-4H,1H3
InChIKeyWEUSXIBCGCFOQR-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.03
Rot. Bonds1

About 6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one

6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one (PubChem CID 740511) has the molecular formula C11H6F3NO4 and a molecular weight of 273.17 g/mol. Its IUPAC name is 6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one
PubChem CID740511
Molecular FormulaC11H6F3NO4
Molecular Weight273.17 g/mol
Exact Mass273.02
IUPAC Name6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one
SMILESCc1ccc2oc(C(F)(F)F)cc(=O)c2c1[N+](=O)[O-]
InChIInChI=1S/C11H6F3NO4/c1-5-2-3-7-9(10(5)15(17)18)6(16)4-8(19-7)11(12,13)14/h2-4H,1H3
InChIKeyWEUSXIBCGCFOQR-UHFFFAOYSA-N
XLogP3.03
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one (CID 740511) is 6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one is Cc1ccc2oc(C(F)(F)F)cc(=O)c2c1[N+](=O)[O-].
What is the InChIKey of 6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one?
The InChIKey is WEUSXIBCGCFOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO4/c1-5-2-3-7-9(10(5)15(17)18)6(16)4-8(19-7)11(12,13)14/h2-4H,1H3.
What are the key properties of 6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one?
6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one has a molecular weight of 273.17 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 740511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).