5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid

C14H12BrN3O3 — CID 115297449

IUPAC5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid
SMILESNc1ccc(Br)c(C(=O)NCc2ccc(C(=O)O)nc2)c1
InChIInChI=1S/C14H12BrN3O3/c15-11-3-2-9(16)5-10(11)13(19)18-7-8-1-4-12(14(20)21)17-6-8/h1-6H,7,16H2,(H,18,19)(H,20,21)
InChIKeyHMCUWWXWPNFXIY-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.05
Rot. Bonds4

About 5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid

5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 115297449) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID115297449
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid
SMILESNc1ccc(Br)c(C(=O)NCc2ccc(C(=O)O)nc2)c1
InChIInChI=1S/C14H12BrN3O3/c15-11-3-2-9(16)5-10(11)13(19)18-7-8-1-4-12(14(20)21)17-6-8/h1-6H,7,16H2,(H,18,19)(H,20,21)
InChIKeyHMCUWWXWPNFXIY-UHFFFAOYSA-N
XLogP2.05
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2,5-dibromobenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 114368194
5-[[(4-amino-3-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 81090066
5-[[(5-bromo-2-chlorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 81092297
5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid
CID 115297434
5-[[(4-bromo-2-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 81091927
5-[[(3-chloro-2-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 81266256
5-amino-2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 106368587
5-[[(5-chlorofuran-2-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81098591
5-[[(5-chloro-2-methylbenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 82871594
5-amino-2-bromo-N-[(2-methoxy-4-pyridinyl)methyl]benzamide
CID 62990194
5-[[(2-hydroxy-5-iodobenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 107731417
5-amino-2-bromo-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 62846960

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid (CID 115297449) is 5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid is Nc1ccc(Br)c(C(=O)NCc2ccc(C(=O)O)nc2)c1.
What is the InChIKey of 5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is HMCUWWXWPNFXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-11-3-2-9(16)5-10(11)13(19)18-7-8-1-4-12(14(20)21)17-6-8/h1-6H,7,16H2,(H,18,19)(H,20,21).
What are the key properties of 5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 350.17 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 115297449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).