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

C16H13F3N2O — CID 10018012

IUPAC7-methyl-3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one
SMILESCC1CC(=O)c2cc(-c3cccc(C(F)(F)F)c3)nnc2C1
InChIInChI=1S/C16H13F3N2O/c1-9-5-14-12(15(22)6-9)8-13(20-21-14)10-3-2-4-11(7-10)16(17,18)19/h2-4,7-9H,5-6H2,1H3
InChIKeyGBXGDMCQXYKFPL-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.93
Rot. Bonds1

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

7-methyl-3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one (PubChem CID 10018012) has the molecular formula C16H13F3N2O and a molecular weight of 306.29 g/mol. Its IUPAC name is 7-methyl-3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one.

Molecular Properties

Compound Name7-methyl-3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one
PubChem CID10018012
Molecular FormulaC16H13F3N2O
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name7-methyl-3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one
SMILESCC1CC(=O)c2cc(-c3cccc(C(F)(F)F)c3)nnc2C1
InChIInChI=1S/C16H13F3N2O/c1-9-5-14-12(15(22)6-9)8-13(20-21-14)10-3-2-4-11(7-10)16(17,18)19/h2-4,7-9H,5-6H2,1H3
InChIKeyGBXGDMCQXYKFPL-UHFFFAOYSA-N
XLogP3.93
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one?
The IUPAC name of 7-methyl-3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one (CID 10018012) is 7-methyl-3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one.
What is the SMILES notation for 7-methyl-3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one?
The canonical SMILES for 7-methyl-3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one is CC1CC(=O)c2cc(-c3cccc(C(F)(F)F)c3)nnc2C1.
What is the InChIKey of 7-methyl-3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one?
The InChIKey is GBXGDMCQXYKFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O/c1-9-5-14-12(15(22)6-9)8-13(20-21-14)10-3-2-4-11(7-10)16(17,18)19/h2-4,7-9H,5-6H2,1H3.
What are the key properties of 7-methyl-3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one?
7-methyl-3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one has a molecular weight of 306.29 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-cinnolin-5-one is sourced from PubChem (CID 10018012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).