3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one

C13H12BrN3O3 — CID 103182088

IUPAC3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one
SMILESCc1cnc(Cn2cccc(Br)c2=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O3/c1-8-6-15-11(9(2)12(8)17(19)20)7-16-5-3-4-10(14)13(16)18/h3-6H,7H2,1-2H3
InChIKeyPYKHNWUFONCRAL-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.58
Rot. Bonds3

About 3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one

3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one (PubChem CID 103182088) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one
PubChem CID103182088
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one
SMILESCc1cnc(Cn2cccc(Br)c2=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O3/c1-8-6-15-11(9(2)12(8)17(19)20)7-16-5-3-4-10(14)13(16)18/h3-6H,7H2,1-2H3
InChIKeyPYKHNWUFONCRAL-UHFFFAOYSA-N
XLogP2.58
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184379
2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184386
2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184407
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103185755
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azetidin-3-amine
CID 103186311
2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103185591
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one
CID 103182081
3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one
CID 114761203
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 103186488
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,6-dimethylaniline
CID 103185644
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid
CID 103186054

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one?
The IUPAC name of 3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one (CID 103182088) is 3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one?
The canonical SMILES for 3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one is Cc1cnc(Cn2cccc(Br)c2=O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one?
The InChIKey is PYKHNWUFONCRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-8-6-15-11(9(2)12(8)17(19)20)7-16-5-3-4-10(14)13(16)18/h3-6H,7H2,1-2H3.
What are the key properties of 3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one?
3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one has a molecular weight of 338.16 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one is sourced from PubChem (CID 103182088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).