3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid

C11H10BrN3O3 — CID 82800768

IUPAC3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
SMILESCc1noc(CNc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C11H10BrN3O3/c1-6-14-10(18-15-6)5-13-9-3-2-7(11(16)17)4-8(9)12/h2-4,13H,5H2,1H3,(H,16,17)
InChIKeyLYXQWBRIOKDMTN-UHFFFAOYSA-N
MW312.12 g/mol
LogP2.45
Rot. Bonds4

About 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid

3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid (PubChem CID 82800768) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
PubChem CID82800768
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Name3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
SMILESCc1noc(CNc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C11H10BrN3O3/c1-6-14-10(18-15-6)5-13-9-3-2-7(11(16)17)4-8(9)12/h2-4,13H,5H2,1H3,(H,16,17)
InChIKeyLYXQWBRIOKDMTN-UHFFFAOYSA-N
XLogP2.45
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61013879
3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418110
3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid
CID 154735740
3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 82800798
4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid
CID 107452603
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
CID 114957587
5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]benzoic acid
CID 62074372
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
CID 113319755
3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid
CID 82800352

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid (CID 82800768) is 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid is Cc1noc(CNc2ccc(C(=O)O)cc2Br)n1.
What is the InChIKey of 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid?
The InChIKey is LYXQWBRIOKDMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c1-6-14-10(18-15-6)5-13-9-3-2-7(11(16)17)4-8(9)12/h2-4,13H,5H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid?
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid has a molecular weight of 312.12 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 82800768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).