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

C11H10N4O5 — CID 106403201

IUPAC3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ncon1)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C11H10N4O5/c16-8-3-6(10(17)18)1-2-7(8)14-11(19)12-4-9-13-5-20-15-9/h1-3,5,16H,4H2,(H,17,18)(H2,12,14,19)
InChIKeyQRFRDIACNGHEME-UHFFFAOYSA-N
MW278.22 g/mol
LogP0.80
Rot. Bonds4

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

3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid (PubChem CID 106403201) has the molecular formula C11H10N4O5 and a molecular weight of 278.22 g/mol. Its IUPAC name is 3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
PubChem CID106403201
Molecular FormulaC11H10N4O5
Molecular Weight278.22 g/mol
Exact Mass278.07
IUPAC Name3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ncon1)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C11H10N4O5/c16-8-3-6(10(17)18)1-2-7(8)14-11(19)12-4-9-13-5-20-15-9/h1-3,5,16H,4H2,(H,17,18)(H2,12,14,19)
InChIKeyQRFRDIACNGHEME-UHFFFAOYSA-N
XLogP0.80
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403618
3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid
CID 64525123
3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523745
3-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181802
1-benzyl-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 103670811
2,5-dihydroxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 114183970
3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403141
4-[(5-amino-5-oxopentyl)carbamoylamino]-3-hydroxybenzoic acid
CID 106238737
3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 106403568
3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 61201369
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402704

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid (CID 106403201) is 3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1ncon1)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is QRFRDIACNGHEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O5/c16-8-3-6(10(17)18)1-2-7(8)14-11(19)12-4-9-13-5-20-15-9/h1-3,5,16H,4H2,(H,17,18)(H2,12,14,19).
What are the key properties of 3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid?
3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 278.22 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106403201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).