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

C11H12N4O3 — CID 106407259

IUPAC5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2ccc(N)cc2C(=O)O)no1
InChIInChI=1S/C11H12N4O3/c1-6-14-10(15-18-6)5-13-9-3-2-7(12)4-8(9)11(16)17/h2-4,13H,5,12H2,1H3,(H,16,17)
InChIKeyOSGNLZRDVQDTEI-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.27
Rot. Bonds4

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

5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid (PubChem CID 106407259) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
PubChem CID106407259
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2ccc(N)cc2C(=O)O)no1
InChIInChI=1S/C11H12N4O3/c1-6-14-10(15-18-6)5-13-9-3-2-7(12)4-8(9)11(16)17/h2-4,13H,5,12H2,1H3,(H,16,17)
InChIKeyOSGNLZRDVQDTEI-UHFFFAOYSA-N
XLogP1.27
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 106422577
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-3-carboxylic acid
CID 106400564
3-amino-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzamide
CID 106392912
1-[2-amino-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]ethanone
CID 106393014
5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402962
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid
CID 106409510
5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carboxylic acid
CID 106422564
3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
CID 106400559
4-amino-N-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzamide
CID 106414056
5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid
CID 106400542
5-amino-2-[[2-(dimethylamino)-2-oxoethyl]amino]benzoic acid
CID 54888315
ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
CID 106407262

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid?
The IUPAC name of 5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid (CID 106407259) is 5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid?
The canonical SMILES for 5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid is Cc1nc(CNc2ccc(N)cc2C(=O)O)no1.
What is the InChIKey of 5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid?
The InChIKey is OSGNLZRDVQDTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-6-14-10(15-18-6)5-13-9-3-2-7(12)4-8(9)11(16)17/h2-4,13H,5,12H2,1H3,(H,16,17).
What are the key properties of 5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid?
5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 106407259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).