3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid

C13H15N3O3 — CID 141423687

IUPAC3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid
SMILESCNc1c(N)cc(-c2c(C)noc2C)cc1C(=O)O
InChIInChI=1S/C13H15N3O3/c1-6-11(7(2)19-16-6)8-4-9(13(17)18)12(15-3)10(14)5-8/h4-5,15H,14H2,1-3H3,(H,17,18)
InChIKeyHBGRZAZSTZSWRP-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.28
Rot. Bonds3

About 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid

3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid (PubChem CID 141423687) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid
PubChem CID141423687
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid
SMILESCNc1c(N)cc(-c2c(C)noc2C)cc1C(=O)O
InChIInChI=1S/C13H15N3O3/c1-6-11(7(2)19-16-6)8-4-9(13(17)18)12(15-3)10(14)5-8/h4-5,15H,14H2,1-3H3,(H,17,18)
InChIKeyHBGRZAZSTZSWRP-UHFFFAOYSA-N
XLogP2.28
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
CID 53225038
2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoic acid
CID 138393314
4-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 165455449
2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-4-carboxylic acid
CID 53222598
2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline
CID 121355017
2-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
CID 15354514
carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium)
CID 161085402
methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate
CID 147155433
4-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]cyclohexan-1-ol
CID 134457385
3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid
CID 90375881
methyl 4-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate
CID 167061902
N'-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylphenyl]methanimidamide
CID 143121623

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid?
The IUPAC name of 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid (CID 141423687) is 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid.
What is the SMILES notation for 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid?
The canonical SMILES for 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid is CNc1c(N)cc(-c2c(C)noc2C)cc1C(=O)O.
What is the InChIKey of 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid?
The InChIKey is HBGRZAZSTZSWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-6-11(7(2)19-16-6)8-4-9(13(17)18)12(15-3)10(14)5-8/h4-5,15H,14H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid?
3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid is sourced from PubChem (CID 141423687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).