5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C11H11N3O4 — CID 107426835

IUPAC5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESNc1ccccc1NC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C11H11N3O4/c12-6-3-1-2-4-7(6)13-10(15)9-5-8(11(16)17)14-18-9/h1-4,9H,5,12H2,(H,13,15)(H,16,17)
InChIKeyMBIGFPKOZIGXGO-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.44
Rot. Bonds3

About 5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107426835) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107426835
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESNc1ccccc1NC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C11H11N3O4/c12-6-3-1-2-4-7(6)13-10(15)9-5-8(11(16)17)14-18-9/h1-4,9H,5,12H2,(H,13,15)(H,16,17)
InChIKeyMBIGFPKOZIGXGO-UHFFFAOYSA-N
XLogP0.44
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.44
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

5-[(2-ethylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426700
5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107792647
5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427343
5-[(3-chlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426682
5-[(2,6-difluoro-3-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427428
5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426571
5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427504
5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426572
5-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427567
5-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426768
5-[(4-propoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427105
5-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427055

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107426835) is 5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is Nc1ccccc1NC(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is MBIGFPKOZIGXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c12-6-3-1-2-4-7(6)13-10(15)9-5-8(11(16)17)14-18-9/h1-4,9H,5,12H2,(H,13,15)(H,16,17).
What are the key properties of 5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107426835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).