5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid

C13H11BrN2O2 — CID 58989767

IUPAC5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NCc1ccncc1
InChIInChI=1S/C13H11BrN2O2/c14-10-1-2-12(11(7-10)13(17)18)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18)
InChIKeyUHCIJWOCNHEZMJ-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.15
Rot. Bonds4

About 5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid

5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid (PubChem CID 58989767) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid
PubChem CID58989767
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NCc1ccncc1
InChIInChI=1S/C13H11BrN2O2/c14-10-1-2-12(11(7-10)13(17)18)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18)
InChIKeyUHCIJWOCNHEZMJ-UHFFFAOYSA-N
XLogP3.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106423276
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid
CID 114895801
5-bromo-2-(2-fluoroethylamino)benzoic acid
CID 130504978
6-methyl-4-(pyridin-4-ylmethylamino)pyridine-3-carboxylic acid
CID 81232379
5-bromo-2-(2-bromoprop-2-enylamino)benzoic acid
CID 114895980
5-bromo-2-(but-2-ynylamino)benzoic acid
CID 114895978
5-bromo-2-iodo-N-(pyridin-4-ylmethyl)benzamide
CID 47099593
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 114907362
5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid
CID 114895904
5-methyl-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62514277

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid (CID 58989767) is 5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid is O=C(O)c1cc(Br)ccc1NCc1ccncc1.
What is the InChIKey of 5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid?
The InChIKey is UHCIJWOCNHEZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-10-1-2-12(11(7-10)13(17)18)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18).
What are the key properties of 5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid?
5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid has a molecular weight of 307.15 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid is sourced from PubChem (CID 58989767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).