N-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide

C17H9F3N2O5 — CID 174930258

IUPACN-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide
SMILESO=C(Nc1cc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2o1)c1ccccc1
InChIInChI=1S/C17H9F3N2O5/c18-17(19,20)10-6-11-13(23)8-14(27-15(11)12(7-10)22(25)26)21-16(24)9-4-2-1-3-5-9/h1-8H,(H,21,24)
InChIKeyZUQVWTAUXIGWNF-UHFFFAOYSA-N
MW378.26 g/mol
LogP3.97
Rot. Bonds3

About N-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide

N-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide (PubChem CID 174930258) has the molecular formula C17H9F3N2O5 and a molecular weight of 378.26 g/mol. Its IUPAC name is N-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide.

Molecular Properties

Compound NameN-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide
PubChem CID174930258
Molecular FormulaC17H9F3N2O5
Molecular Weight378.26 g/mol
Exact Mass378.05
IUPAC NameN-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide
SMILESO=C(Nc1cc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2o1)c1ccccc1
InChIInChI=1S/C17H9F3N2O5/c18-17(19,20)10-6-11-13(23)8-14(27-15(11)12(7-10)22(25)26)21-16(24)9-4-2-1-3-5-9/h1-8H,(H,21,24)
InChIKeyZUQVWTAUXIGWNF-UHFFFAOYSA-N
XLogP3.97
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.97
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide?
The IUPAC name of N-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide (CID 174930258) is N-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide.
What is the SMILES notation for N-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide?
The canonical SMILES for N-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide is O=C(Nc1cc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2o1)c1ccccc1.
What is the InChIKey of N-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide?
The InChIKey is ZUQVWTAUXIGWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N2O5/c18-17(19,20)10-6-11-13(23)8-14(27-15(11)12(7-10)22(25)26)21-16(24)9-4-2-1-3-5-9/h1-8H,(H,21,24).
What are the key properties of N-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide?
N-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide has a molecular weight of 378.26 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]benzamide is sourced from PubChem (CID 174930258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).