2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile

C14H10BrFN2O — CID 103792117

IUPAC2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile
SMILESCc1cc(Br)cn(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C14H10BrFN2O/c1-9-4-12(15)8-18(14(9)19)7-11-5-13(16)3-2-10(11)6-17/h2-5,8H,7H2,1H3
InChIKeyXPINIEUOMMFUQN-UHFFFAOYSA-N
MW321.15 g/mol
LogP2.98
Rot. Bonds2

About 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile

2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile (PubChem CID 103792117) has the molecular formula C14H10BrFN2O and a molecular weight of 321.15 g/mol. Its IUPAC name is 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile
PubChem CID103792117
Molecular FormulaC14H10BrFN2O
Molecular Weight321.15 g/mol
Exact Mass320.00
IUPAC Name2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile
SMILESCc1cc(Br)cn(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C14H10BrFN2O/c1-9-4-12(15)8-18(14(9)19)7-11-5-13(16)3-2-10(11)6-17/h2-5,8H,7H2,1H3
InChIKeyXPINIEUOMMFUQN-UHFFFAOYSA-N
XLogP2.98
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
CID 113257370
4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 114014266
1-[(4-amino-2-fluorophenyl)methyl]-5-bromo-3-methylpyridin-2-one
CID 83130711
4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzonitrile
CID 103759921
4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-3-fluorobenzamide
CID 83133649
1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 99825240
2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760336
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
CID 107903050
2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760980
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
1-[(2-amino-4-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one
CID 83130605
1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one
CID 83130910

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile (CID 103792117) is 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile is Cc1cc(Br)cn(Cc2cc(F)ccc2C#N)c1=O.
What is the InChIKey of 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile?
The InChIKey is XPINIEUOMMFUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O/c1-9-4-12(15)8-18(14(9)19)7-11-5-13(16)3-2-10(11)6-17/h2-5,8H,7H2,1H3.
What are the key properties of 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile?
2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile has a molecular weight of 321.15 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103792117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).