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

C12H13N3O3 — CID 112578662

IUPAC3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid
SMILESCc1cc(CNc2c(N)cccc2C(=O)O)no1
InChIInChI=1S/C12H13N3O3/c1-7-5-8(15-18-7)6-14-11-9(12(16)17)3-2-4-10(11)13/h2-5,14H,6,13H2,1H3,(H,16,17)
InChIKeyCYKBOBQTHLPUBT-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.88
Rot. Bonds4

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

3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid (PubChem CID 112578662) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid
PubChem CID112578662
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid
SMILESCc1cc(CNc2c(N)cccc2C(=O)O)no1
InChIInChI=1S/C12H13N3O3/c1-7-5-8(15-18-7)6-14-11-9(12(16)17)3-2-4-10(11)13/h2-5,14H,6,13H2,1H3,(H,16,17)
InChIKeyCYKBOBQTHLPUBT-UHFFFAOYSA-N
XLogP1.88
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.88
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

3-amino-2-(pyridin-2-ylmethylamino)benzoic acid
CID 112577849
5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid
CID 62514497
3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyridine-2-carboxamide
CID 113447693
3-amino-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzamide
CID 112578680
3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 115548682
3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid
CID 115935137
3-fluoro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyridine-4-carboxylic acid
CID 105382172
2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide
CID 115677738
3-amino-2-(2-methylpropylamino)benzoic acid
CID 112577622
3-amino-2-(2-aminoethylamino)benzoic acid
CID 2771662
N,N-diethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzamide
CID 52758354
3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid
CID 122044219

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid?
The IUPAC name of 3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid (CID 112578662) is 3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid?
The canonical SMILES for 3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid is Cc1cc(CNc2c(N)cccc2C(=O)O)no1.
What is the InChIKey of 3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid?
The InChIKey is CYKBOBQTHLPUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7-5-8(15-18-7)6-14-11-9(12(16)17)3-2-4-10(11)13/h2-5,14H,6,13H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid?
3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 112578662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).