2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile

C13H9BrN2O — CID 82147056

IUPAC2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cccc(Br)c1=O
InChIInChI=1S/C13H9BrN2O/c14-12-6-3-7-16(13(12)17)9-11-5-2-1-4-10(11)8-15/h1-7H,9H2
InChIKeyUYOMSGYKZWOKPZ-UHFFFAOYSA-N
MW289.13 g/mol
LogP2.53
Rot. Bonds2

About 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile

2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile (PubChem CID 82147056) has the molecular formula C13H9BrN2O and a molecular weight of 289.13 g/mol. Its IUPAC name is 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile
PubChem CID82147056
Molecular FormulaC13H9BrN2O
Molecular Weight289.13 g/mol
Exact Mass287.99
IUPAC Name2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cccc(Br)c1=O
InChIInChI=1S/C13H9BrN2O/c14-12-6-3-7-16(13(12)17)9-11-5-2-1-4-10(11)8-15/h1-7H,9H2
InChIKeyUYOMSGYKZWOKPZ-UHFFFAOYSA-N
XLogP2.53
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile?
The IUPAC name of 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile (CID 82147056) is 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile.
What is the SMILES notation for 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile?
The canonical SMILES for 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile is N#Cc1ccccc1Cn1cccc(Br)c1=O.
What is the InChIKey of 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile?
The InChIKey is UYOMSGYKZWOKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O/c14-12-6-3-7-16(13(12)17)9-11-5-2-1-4-10(11)8-15/h1-7H,9H2.
What are the key properties of 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile?
2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile has a molecular weight of 289.13 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile is sourced from PubChem (CID 82147056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).