3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one

C15H11F3N2O — CID 23086691

IUPAC3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one
SMILESO=C1CCCc2nnc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C15H11F3N2O/c16-15(17,18)10-4-1-3-9(7-10)13-8-11-12(19-20-13)5-2-6-14(11)21/h1,3-4,7-8H,2,5-6H2
InChIKeyYMKPQNKUAXLTIO-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.68
Rot. Bonds1

About 3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one

3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one (PubChem CID 23086691) has the molecular formula C15H11F3N2O and a molecular weight of 292.26 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one
PubChem CID23086691
Molecular FormulaC15H11F3N2O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one
SMILESO=C1CCCc2nnc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C15H11F3N2O/c16-15(17,18)10-4-1-3-9(7-10)13-8-11-12(19-20-13)5-2-6-14(11)21/h1,3-4,7-8H,2,5-6H2
InChIKeyYMKPQNKUAXLTIO-UHFFFAOYSA-N
XLogP3.68
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one (CID 23086691) is 3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one is O=C1CCCc2nnc(-c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one?
The InChIKey is YMKPQNKUAXLTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O/c16-15(17,18)10-4-1-3-9(7-10)13-8-11-12(19-20-13)5-2-6-14(11)21/h1,3-4,7-8H,2,5-6H2.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one?
3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one has a molecular weight of 292.26 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one is sourced from PubChem (CID 23086691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).