2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid

C13H11BrN2O3 — CID 114759968

IUPAC2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESNc1cccc(Cn2cccc(Br)c2=O)c1C(=O)O
InChIInChI=1S/C13H11BrN2O3/c14-9-4-2-6-16(12(9)17)7-8-3-1-5-10(15)11(8)13(18)19/h1-6H,7,15H2,(H,18,19)
InChIKeyWEBFKGNCSXZFMW-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.94
Rot. Bonds3

About 2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid

2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid (PubChem CID 114759968) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid
PubChem CID114759968
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESNc1cccc(Cn2cccc(Br)c2=O)c1C(=O)O
InChIInChI=1S/C13H11BrN2O3/c14-9-4-2-6-16(12(9)17)7-8-3-1-5-10(15)11(8)13(18)19/h1-6H,7,15H2,(H,18,19)
InChIKeyWEBFKGNCSXZFMW-UHFFFAOYSA-N
XLogP1.94
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid?
The IUPAC name of 2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid (CID 114759968) is 2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid is Nc1cccc(Cn2cccc(Br)c2=O)c1C(=O)O.
What is the InChIKey of 2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid?
The InChIKey is WEBFKGNCSXZFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-9-4-2-6-16(12(9)17)7-8-3-1-5-10(15)11(8)13(18)19/h1-6H,7,15H2,(H,18,19).
What are the key properties of 2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid?
2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid has a molecular weight of 323.15 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 114759968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).