7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one

C11H6F3NO5 — CID 3755019

IUPAC7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccc2c(=O)cc(C(F)(F)F)oc2c1[N+](=O)[O-]
InChIInChI=1S/C11H6F3NO5/c1-19-7-3-2-5-6(16)4-8(11(12,13)14)20-10(5)9(7)15(17)18/h2-4H,1H3
InChIKeyQEFGNPXTTSKMBK-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.73
Rot. Bonds2

About 7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one

7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one (PubChem CID 3755019) has the molecular formula C11H6F3NO5 and a molecular weight of 289.17 g/mol. Its IUPAC name is 7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one
PubChem CID3755019
Molecular FormulaC11H6F3NO5
Molecular Weight289.17 g/mol
Exact Mass289.02
IUPAC Name7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccc2c(=O)cc(C(F)(F)F)oc2c1[N+](=O)[O-]
InChIInChI=1S/C11H6F3NO5/c1-19-7-3-2-5-6(16)4-8(11(12,13)14)20-10(5)9(7)15(17)18/h2-4H,1H3
InChIKeyQEFGNPXTTSKMBK-UHFFFAOYSA-N
XLogP2.73
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.73
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

4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(2-nitrophenoxy)-
CID 728401
(2E)-3-(3-nitrophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5834620
(2E)-1-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5719419
7-Hydroxy-6-nitro-2-phenyl-chromen-4-one
CID 10755384
5-Hydroxy-2-(2-methoxyphenyl)-8-nitro-chromone
CID 16060391
7-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-5-hydroxy-2-phenyl-4H-chromen-4-one
CID 5546231
7-[2,6-Dinitro-4-(trifluoromethyl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 76313577
7-[2,6-Dinitro-4-(trifluoromethyl)phenoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 76324461
7-[2,4-Dinitro-6-(trifluoromethyl)phenoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 76331675
(e)-1-(2-Methoxy-4-((3-methylbut-2-en-1-yl)oxy)phenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 145958931
4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-nitro-2-phenyl-
CID 5480908
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 25128774

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one (CID 3755019) is 7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one is COc1ccc2c(=O)cc(C(F)(F)F)oc2c1[N+](=O)[O-].
What is the InChIKey of 7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one?
The InChIKey is QEFGNPXTTSKMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO5/c1-19-7-3-2-5-6(16)4-8(11(12,13)14)20-10(5)9(7)15(17)18/h2-4H,1H3.
What are the key properties of 7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one?
7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one has a molecular weight of 289.17 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-nitro-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 3755019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).