2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid

C13H9BrN2O5 — CID 103961620

IUPAC2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9BrN2O5/c14-10-6-15(7-11(12(10)17)16(20)21)5-8-3-1-2-4-9(8)13(18)19/h1-4,6-7H,5H2,(H,18,19)
InChIKeyBMMALYIINAFDGY-UHFFFAOYSA-N
MW353.13 g/mol
LogP2.27
Rot. Bonds4

About 2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid

2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid (PubChem CID 103961620) has the molecular formula C13H9BrN2O5 and a molecular weight of 353.13 g/mol. Its IUPAC name is 2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid
PubChem CID103961620
Molecular FormulaC13H9BrN2O5
Molecular Weight353.13 g/mol
Exact Mass351.97
IUPAC Name2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9BrN2O5/c14-10-6-15(7-11(12(10)17)16(20)21)5-8-3-1-2-4-9(8)13(18)19/h1-4,6-7H,5H2,(H,18,19)
InChIKeyBMMALYIINAFDGY-UHFFFAOYSA-N
XLogP2.27
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 52.27
H-Bond Donors ≤ 51
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

5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid
CID 103961673
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620
(Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid
CID 113359261
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one
CID 116519285
benzene;2-nitrobenzoic acid
CID 19891435
2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid
CID 107281821
3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one
CID 115701820
2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid
CID 107367819
3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one
CID 86791788
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 104825617

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid?
The IUPAC name of 2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid (CID 103961620) is 2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid.
What is the SMILES notation for 2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid?
The canonical SMILES for 2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid is O=C(O)c1ccccc1Cn1cc(Br)c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid?
The InChIKey is BMMALYIINAFDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O5/c14-10-6-15(7-11(12(10)17)16(20)21)5-8-3-1-2-4-9(8)13(18)19/h1-4,6-7H,5H2,(H,18,19).
What are the key properties of 2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid?
2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid has a molecular weight of 353.13 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 103961620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).