2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid

C13H10BrClN2O2 — CID 114198763

IUPAC2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CNc1cc(Cl)ccc1Br
InChIInChI=1S/C13H10BrClN2O2/c14-10-4-3-8(15)6-11(10)17-7-12-9(13(18)19)2-1-5-16-12/h1-6,17H,7H2,(H,18,19)
InChIKeyLYJDIBRGNUKQEU-UHFFFAOYSA-N
MW341.59 g/mol
LogP3.81
Rot. Bonds4

About 2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid

2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid (PubChem CID 114198763) has the molecular formula C13H10BrClN2O2 and a molecular weight of 341.59 g/mol. Its IUPAC name is 2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid
PubChem CID114198763
Molecular FormulaC13H10BrClN2O2
Molecular Weight341.59 g/mol
Exact Mass339.96
IUPAC Name2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CNc1cc(Cl)ccc1Br
InChIInChI=1S/C13H10BrClN2O2/c14-10-4-3-8(15)6-11(10)17-7-12-9(13(18)19)2-1-5-16-12/h1-6,17H,7H2,(H,18,19)
InChIKeyLYJDIBRGNUKQEU-UHFFFAOYSA-N
XLogP3.81
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid
CID 114198674
2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid
CID 103259571
2-[(2-bromo-5-chlorophenyl)methylamino]benzoic acid
CID 66159480
2-[(3-fluoro-2-iodoanilino)methyl]pyridine-3-carboxylic acid
CID 114260572
2-(2-bromo-5-chloroanilino)benzoic acid
CID 81270365
2-[(3-fluoro-5-methylanilino)methyl]pyridine-3-carboxylic acid
CID 114198744
5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103259577
N-(2-bromo-5-chlorophenyl)pyridine-2-carboxamide
CID 81271946
2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline
CID 81269114
2-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]pyridine-3-carboxylic acid
CID 114198834
4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid
CID 114907475
2-(chloromethyl)pyridine-3-carboxylic acid
CID 19829123

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid (CID 114198763) is 2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1CNc1cc(Cl)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid?
The InChIKey is LYJDIBRGNUKQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2/c14-10-4-3-8(15)6-11(10)17-7-12-9(13(18)19)2-1-5-16-12/h1-6,17H,7H2,(H,18,19).
What are the key properties of 2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid?
2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid has a molecular weight of 341.59 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114198763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).