6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one

C11H6F3NO5 — CID 163366356

IUPAC6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one
SMILESO=c1cc(OCC(F)(F)F)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H6F3NO5/c12-11(13,14)5-19-10-4-8(16)7-3-6(15(17)18)1-2-9(7)20-10/h1-4H,5H2
InChIKeyASCYYYFBWYJMAW-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.64
Rot. Bonds3

About 6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one

6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one (PubChem CID 163366356) has the molecular formula C11H6F3NO5 and a molecular weight of 289.17 g/mol. Its IUPAC name is 6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one.

Molecular Properties

Compound Name6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one
PubChem CID163366356
Molecular FormulaC11H6F3NO5
Molecular Weight289.17 g/mol
Exact Mass289.02
IUPAC Name6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one
SMILESO=c1cc(OCC(F)(F)F)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H6F3NO5/c12-11(13,14)5-19-10-4-8(16)7-3-6(15(17)18)1-2-9(7)20-10/h1-4H,5H2
InChIKeyASCYYYFBWYJMAW-UHFFFAOYSA-N
XLogP2.64
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate
CID 20798386
2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one
CID 82046626
1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 174254443
4-amino-3,6-dinitrochromen-2-one
CID 4118754
N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 171475593
1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene
CID 80753207
6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one
CID 136539746
6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine
CID 158966231
2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one
CID 11279054
8-nitrodibenzofuran-2-sulfonic acid
CID 22116861
3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 113369538

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one?
The IUPAC name of 6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one (CID 163366356) is 6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one.
What is the SMILES notation for 6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one?
The canonical SMILES for 6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one is O=c1cc(OCC(F)(F)F)oc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one?
The InChIKey is ASCYYYFBWYJMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO5/c12-11(13,14)5-19-10-4-8(16)7-3-6(15(17)18)1-2-9(7)20-10/h1-4H,5H2.
What are the key properties of 6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one?
6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one has a molecular weight of 289.17 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one is sourced from PubChem (CID 163366356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).