1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one

C12H11BrN2O — CID 104809227

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one
SMILESCc1ccn(Cc2cncc(Br)c2)c(=O)c1
InChIInChI=1S/C12H11BrN2O/c1-9-2-3-15(12(16)4-9)8-10-5-11(13)7-14-6-10/h2-7H,8H2,1H3
InChIKeyBNPSXSIDEMHKEC-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.36
Rot. Bonds2

About 1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one

1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one (PubChem CID 104809227) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one
PubChem CID104809227
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one
SMILESCc1ccn(Cc2cncc(Br)c2)c(=O)c1
InChIInChI=1S/C12H11BrN2O/c1-9-2-3-15(12(16)4-9)8-10-5-11(13)7-14-6-10/h2-7H,8H2,1H3
InChIKeyBNPSXSIDEMHKEC-UHFFFAOYSA-N
XLogP2.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one (CID 104809227) is 1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one is Cc1ccn(Cc2cncc(Br)c2)c(=O)c1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one?
The InChIKey is BNPSXSIDEMHKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c1-9-2-3-15(12(16)4-9)8-10-5-11(13)7-14-6-10/h2-7H,8H2,1H3.
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one?
1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one has a molecular weight of 279.14 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyridin-2-one is sourced from PubChem (CID 104809227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).