2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

C14H6BrF3N4O2 — CID 169395964

IUPAC2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cc(C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C14H6BrF3N4O2/c15-9-2-5(14(16,17)18)1-6(11(9)23)10-7(3-19)12(21)22-13(24)8(10)4-20/h1-2,23H,(H3,21,22,24)
InChIKeyGHCKURFXNOIWHW-UHFFFAOYSA-N
MW399.13 g/mol
LogP2.85
Rot. Bonds1

About 2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169395964) has the molecular formula C14H6BrF3N4O2 and a molecular weight of 399.13 g/mol. Its IUPAC name is 2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169395964
Molecular FormulaC14H6BrF3N4O2
Molecular Weight399.13 g/mol
Exact Mass397.96
IUPAC Name2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cc(C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C14H6BrF3N4O2/c15-9-2-5(14(16,17)18)1-6(11(9)23)10-7(3-19)12(21)22-13(24)8(10)4-20/h1-2,23H,(H3,21,22,24)
InChIKeyGHCKURFXNOIWHW-UHFFFAOYSA-N
XLogP2.85
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.13
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169395964) is 2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cc(C(F)(F)F)cc(Br)c1O.
What is the InChIKey of 2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is GHCKURFXNOIWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrF3N4O2/c15-9-2-5(14(16,17)18)1-6(11(9)23)10-7(3-19)12(21)22-13(24)8(10)4-20/h1-2,23H,(H3,21,22,24).
What are the key properties of 2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 399.13 g/mol, XLogP of 2.85, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-bromo-2-hydroxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169395964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).