5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile

C13H9BrFN3O — CID 107880903

IUPAC5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(Cn2cc(N)cc(Br)c2=O)ccc1F
InChIInChI=1S/C13H9BrFN3O/c14-11-4-10(17)7-18(13(11)19)6-8-1-2-12(15)9(3-8)5-16/h1-4,7H,6,17H2
InChIKeyKYLLQAFWTFTIAG-UHFFFAOYSA-N
MW322.14 g/mol
LogP2.25
Rot. Bonds2

About 5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile

5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile (PubChem CID 107880903) has the molecular formula C13H9BrFN3O and a molecular weight of 322.14 g/mol. Its IUPAC name is 5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile
PubChem CID107880903
Molecular FormulaC13H9BrFN3O
Molecular Weight322.14 g/mol
Exact Mass320.99
IUPAC Name5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(Cn2cc(N)cc(Br)c2=O)ccc1F
InChIInChI=1S/C13H9BrFN3O/c14-11-4-10(17)7-18(13(11)19)6-8-1-2-12(15)9(3-8)5-16/h1-4,7H,6,17H2
InChIKeyKYLLQAFWTFTIAG-UHFFFAOYSA-N
XLogP2.25
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-3-bromo-1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one
CID 113365829
5-amino-3-bromo-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one
CID 80501773
5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880872
4-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 80501886
5-amino-3-bromo-1-[(2,5-difluorophenyl)methyl]pyridin-2-one
CID 80501995
5-amino-3-bromo-1-[(5-chloro-2-fluorophenyl)methyl]pyridin-2-one
CID 103046554
5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880877
2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
CID 107881999
2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile
CID 107882041
5-[(6-aminoindol-1-yl)methyl]-2-fluorobenzonitrile
CID 107880798
5-[(5-aminoindol-1-yl)methyl]-2-fluorobenzonitrile
CID 107880796
2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 103758915

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile (CID 107880903) is 5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile is N#Cc1cc(Cn2cc(N)cc(Br)c2=O)ccc1F.
What is the InChIKey of 5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile?
The InChIKey is KYLLQAFWTFTIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O/c14-11-4-10(17)7-18(13(11)19)6-8-1-2-12(15)9(3-8)5-16/h1-4,7H,6,17H2.
What are the key properties of 5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile?
5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile has a molecular weight of 322.14 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107880903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).