5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid

C11H9BrN4O4 — CID 106403618

IUPAC5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ncon1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H9BrN4O4/c12-6-1-2-8(7(3-6)10(17)18)15-11(19)13-4-9-14-5-20-16-9/h1-3,5H,4H2,(H,17,18)(H2,13,15,19)
InChIKeyVXPLWTZCKVZPGI-UHFFFAOYSA-N
MW341.12 g/mol
LogP1.85
Rot. Bonds4

About 5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid

5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid (PubChem CID 106403618) has the molecular formula C11H9BrN4O4 and a molecular weight of 341.12 g/mol. Its IUPAC name is 5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
PubChem CID106403618
Molecular FormulaC11H9BrN4O4
Molecular Weight341.12 g/mol
Exact Mass339.98
IUPAC Name5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ncon1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H9BrN4O4/c12-6-1-2-8(7(3-6)10(17)18)15-11(19)13-4-9-14-5-20-16-9/h1-3,5H,4H2,(H,17,18)(H2,13,15,19)
InChIKeyVXPLWTZCKVZPGI-UHFFFAOYSA-N
XLogP1.85
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402962
3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403201
5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]benzoic acid
CID 62074372
5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 62074358
2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid
CID 62075045
3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403141
5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid
CID 62073329
1-benzyl-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 103670811
5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382748
5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-2-carboxamide
CID 106399959
3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 106403568
5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 62073502

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid (CID 106403618) is 5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1ncon1)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is VXPLWTZCKVZPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O4/c12-6-1-2-8(7(3-6)10(17)18)15-11(19)13-4-9-14-5-20-16-9/h1-3,5H,4H2,(H,17,18)(H2,13,15,19).
What are the key properties of 5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid?
5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 341.12 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106403618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).