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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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).