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

C9H7F3N2O — CID 151803673

IUPAC3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one
SMILESO=C1CCCc2nnc(C(F)(F)F)cc21
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)8-4-5-6(13-14-8)2-1-3-7(5)15/h4H,1-3H2
InChIKeyRZDGWYQTCMWCBA-UHFFFAOYSA-N
MW216.16 g/mol
LogP2.01
Rot. Bonds

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

3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one (PubChem CID 151803673) has the molecular formula C9H7F3N2O and a molecular weight of 216.16 g/mol. Its IUPAC name is 3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one.

Molecular Properties

Compound Name3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one
PubChem CID151803673
Molecular FormulaC9H7F3N2O
Molecular Weight216.16 g/mol
Exact Mass216.05
IUPAC Name3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one
SMILESO=C1CCCc2nnc(C(F)(F)F)cc21
InChIInChI=1S/C9H7F3N2O/c10-9(11,12)8-4-5-6(13-14-8)2-1-3-7(5)15/h4H,1-3H2
InChIKeyRZDGWYQTCMWCBA-UHFFFAOYSA-N
XLogP2.01
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one?
The IUPAC name of 3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one (CID 151803673) is 3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one.
What is the SMILES notation for 3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one?
The canonical SMILES for 3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one is O=C1CCCc2nnc(C(F)(F)F)cc21.
What is the InChIKey of 3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one?
The InChIKey is RZDGWYQTCMWCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O/c10-9(11,12)8-4-5-6(13-14-8)2-1-3-7(5)15/h4H,1-3H2.
What are the key properties of 3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one?
3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one has a molecular weight of 216.16 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-7,8-dihydro-6H-cinnolin-5-one is sourced from PubChem (CID 151803673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).