6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid

C12H8BrN3O5 — CID 104505527

IUPAC6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cc([N+](=O)[O-])cc(Br)c2=O)nc1
InChIInChI=1S/C12H8BrN3O5/c13-10-3-9(16(20)21)6-15(11(10)17)5-8-2-1-7(4-14-8)12(18)19/h1-4,6H,5H2,(H,18,19)
InChIKeyMLMUSQCSFIBUDG-UHFFFAOYSA-N
MW354.12 g/mol
LogP1.66
Rot. Bonds4

About 6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid

6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid (PubChem CID 104505527) has the molecular formula C12H8BrN3O5 and a molecular weight of 354.12 g/mol. Its IUPAC name is 6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid
PubChem CID104505527
Molecular FormulaC12H8BrN3O5
Molecular Weight354.12 g/mol
Exact Mass352.96
IUPAC Name6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cc([N+](=O)[O-])cc(Br)c2=O)nc1
InChIInChI=1S/C12H8BrN3O5/c13-10-3-9(16(20)21)6-15(11(10)17)5-8-2-1-7(4-14-8)12(18)19/h1-4,6H,5H2,(H,18,19)
InChIKeyMLMUSQCSFIBUDG-UHFFFAOYSA-N
XLogP1.66
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid
CID 102974045
3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 104505911
3-bromo-1-[2-(4-chlorophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687188
6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid
CID 82990548
3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one
CID 104505940
3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
CID 75381210
3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one
CID 115687189
N-benzyl-2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)-N-phenylacetamide
CID 71856381
3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one
CID 104506088
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 104697095
4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 84570725
5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbohydrazide
CID 104506056

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid (CID 104505527) is 6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(Cn2cc([N+](=O)[O-])cc(Br)c2=O)nc1.
What is the InChIKey of 6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid?
The InChIKey is MLMUSQCSFIBUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O5/c13-10-3-9(16(20)21)6-15(11(10)17)5-8-2-1-7(4-14-8)12(18)19/h1-4,6H,5H2,(H,18,19).
What are the key properties of 6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid?
6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid has a molecular weight of 354.12 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 104505527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).