2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid

C12H12BrN3O2 — CID 107281777

IUPAC2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCn2ccnc2)cc1Br
InChIInChI=1S/C12H12BrN3O2/c13-11-7-9(1-2-10(11)12(17)18)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,15H,4,6H2,(H,17,18)
InChIKeyHXBRYCWHRUAFDY-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.46
Rot. Bonds5

About 2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid

2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid (PubChem CID 107281777) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid
PubChem CID107281777
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCn2ccnc2)cc1Br
InChIInChI=1S/C12H12BrN3O2/c13-11-7-9(1-2-10(11)12(17)18)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,15H,4,6H2,(H,17,18)
InChIKeyHXBRYCWHRUAFDY-UHFFFAOYSA-N
XLogP2.46
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid
CID 62945455
4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709977
2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid
CID 107281839
3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 62648859
5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 54951052
3-fluoro-N-(2-imidazol-1-ylethyl)aniline
CID 62564347
5-(3-imidazol-1-ylpropylamino)pyridine-3-carboxylic acid
CID 82535210
2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461800
5-bromo-2-hydroxy-N-(2-imidazol-1-ylethyl)benzamide
CID 47099001
3,5-dibromo-N-(2-imidazol-1-ylethyl)benzamide
CID 103907789
5-bromo-2-(2-imidazol-1-ylethoxy)benzoic acid
CID 28981316
4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide
CID 112705775

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid?
The IUPAC name of 2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid (CID 107281777) is 2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid.
What is the SMILES notation for 2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid?
The canonical SMILES for 2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid is O=C(O)c1ccc(NCCn2ccnc2)cc1Br.
What is the InChIKey of 2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid?
The InChIKey is HXBRYCWHRUAFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-11-7-9(1-2-10(11)12(17)18)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,15H,4,6H2,(H,17,18).
What are the key properties of 2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid?
2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid has a molecular weight of 310.15 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid is sourced from PubChem (CID 107281777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).