3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one

C15H12F3N3O — CID 67757541

IUPAC3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one
SMILESNc1nn(C2C=CCC(C(F)(F)F)=C2)c2ccccc2c1=O
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)9-4-3-5-10(8-9)21-12-7-2-1-6-11(12)13(22)14(19)20-21/h1-3,5-8,10H,4H2,(H2,19,20)
InChIKeyMKPOTUFSITYQBP-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.97
Rot. Bonds1

About 3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one

3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one (PubChem CID 67757541) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is 3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one.

Molecular Properties

Compound Name3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one
PubChem CID67757541
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one
SMILESNc1nn(C2C=CCC(C(F)(F)F)=C2)c2ccccc2c1=O
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)9-4-3-5-10(8-9)21-12-7-2-1-6-11(12)13(22)14(19)20-21/h1-3,5-8,10H,4H2,(H2,19,20)
InChIKeyMKPOTUFSITYQBP-UHFFFAOYSA-N
XLogP2.97
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one?
The IUPAC name of 3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one (CID 67757541) is 3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one.
What is the SMILES notation for 3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one?
The canonical SMILES for 3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one is Nc1nn(C2C=CCC(C(F)(F)F)=C2)c2ccccc2c1=O.
What is the InChIKey of 3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one?
The InChIKey is MKPOTUFSITYQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c16-15(17,18)9-4-3-5-10(8-9)21-12-7-2-1-6-11(12)13(22)14(19)20-21/h1-3,5-8,10H,4H2,(H2,19,20).
What are the key properties of 3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one?
3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one has a molecular weight of 307.28 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]cinnolin-4-one is sourced from PubChem (CID 67757541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).