8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one

C16H8F3NO4 — CID 58477236

IUPAC8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one
SMILESO=c1cc(-c2cccc(C(F)(F)F)c2)oc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C16H8F3NO4/c17-16(18,19)10-4-1-3-9(7-10)14-8-13(21)11-5-2-6-12(20(22)23)15(11)24-14/h1-8H
InChIKeyQQBIQOJGQRFPMC-UHFFFAOYSA-N
MW335.24 g/mol
LogP4.39
Rot. Bonds2

About 8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one

8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one (PubChem CID 58477236) has the molecular formula C16H8F3NO4 and a molecular weight of 335.24 g/mol. Its IUPAC name is 8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one
PubChem CID58477236
Molecular FormulaC16H8F3NO4
Molecular Weight335.24 g/mol
Exact Mass335.04
IUPAC Name8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one
SMILESO=c1cc(-c2cccc(C(F)(F)F)c2)oc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C16H8F3NO4/c17-16(18,19)10-4-1-3-9(7-10)14-8-13(21)11-5-2-6-12(20(22)23)15(11)24-14/h1-8H
InChIKeyQQBIQOJGQRFPMC-UHFFFAOYSA-N
XLogP4.39
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 54.39
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 8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one?
The IUPAC name of 8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one (CID 58477236) is 8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one.
What is the SMILES notation for 8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one?
The canonical SMILES for 8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one is O=c1cc(-c2cccc(C(F)(F)F)c2)oc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one?
The InChIKey is QQBIQOJGQRFPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3NO4/c17-16(18,19)10-4-1-3-9(7-10)14-8-13(21)11-5-2-6-12(20(22)23)15(11)24-14/h1-8H.
What are the key properties of 8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one?
8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one has a molecular weight of 335.24 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-2-[3-(trifluoromethyl)phenyl]chromen-4-one is sourced from PubChem (CID 58477236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).