3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid

C11H9N3O4 — CID 63117144

IUPAC3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)c1ccon1
InChIInChI=1S/C11H9N3O4/c12-7-5-6(11(16)17)1-2-8(7)13-10(15)9-3-4-18-14-9/h1-5H,12H2,(H,13,15)(H,16,17)
InChIKeyIJTHXQJINGXHGO-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.21
Rot. Bonds3

About 3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid

3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid (PubChem CID 63117144) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid
PubChem CID63117144
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)c1ccon1
InChIInChI=1S/C11H9N3O4/c12-7-5-6(11(16)17)1-2-8(7)13-10(15)9-3-4-18-14-9/h1-5H,12H2,(H,13,15)(H,16,17)
InChIKeyIJTHXQJINGXHGO-UHFFFAOYSA-N
XLogP1.21
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.21
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-4-(furan-2-carbonylamino)benzoic acid
CID 63117282
3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid
CID 107687661
5-(1,2-oxazole-3-carbonylamino)pyridine-3-carboxylic acid
CID 63154305
3-amino-4-[(3-hydroxypyridine-4-carbonyl)amino]benzoic acid
CID 81445608
3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 63117351
3-amino-4-[(2-hydroxybenzoyl)amino]benzoic acid
CID 63117270
3-amino-4-[(4-methoxybenzoyl)amino]benzoic acid
CID 63117294
N-(4-amino-7-fluoroquinolin-3-yl)-1,2-oxazole-3-carboxamide
CID 10635873
N-(8-aminoquinolin-5-yl)-1,2-oxazole-3-carboxamide
CID 104826426
N-(2-cyano-4-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 79953680
3-fluoro-4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoic acid
CID 55159058
3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid
CID 66121495

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid?
The IUPAC name of 3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid (CID 63117144) is 3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid is Nc1cc(C(=O)O)ccc1NC(=O)c1ccon1.
What is the InChIKey of 3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid?
The InChIKey is IJTHXQJINGXHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c12-7-5-6(11(16)17)1-2-8(7)13-10(15)9-3-4-18-14-9/h1-5H,12H2,(H,13,15)(H,16,17).
What are the key properties of 3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid?
3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid has a molecular weight of 247.21 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid is sourced from PubChem (CID 63117144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).