methyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate

C11H12N2O3 — CID 90988641

IUPACmethyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1C=C(c2cccc(N)c2)NO1
InChIInChI=1S/C11H12N2O3/c1-15-11(14)10-6-9(13-16-10)7-3-2-4-8(12)5-7/h2-6,10,13H,12H2,1H3
InChIKeyMPKCUHMEOXJXLJ-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.69
Rot. Bonds2

About methyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate

methyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 90988641) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID90988641
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namemethyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1C=C(c2cccc(N)c2)NO1
InChIInChI=1S/C11H12N2O3/c1-15-11(14)10-6-9(13-16-10)7-3-2-4-8(12)5-7/h2-6,10,13H,12H2,1H3
InChIKeyMPKCUHMEOXJXLJ-UHFFFAOYSA-N
XLogP0.69
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-Nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57122266
methyl (E)-4-(3-aminophenyl)but-3-enoate
CID 68346333
N-(2-methoxyethoxy)-3-methylaniline
CID 91015285
methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate
CID 91160096
ethyl 5-ethyl-3-phenyl-2H-1,2-oxazole-5-carboxylate
CID 91248647
Methyl 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 91282415
Methyl 3-phenyl-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 91319811
(Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid
CID 146208631
(3-Methylanilino) acetate
CID 20975539
Methyl 4-(3-aminophenyl)but-3-enoate
CID 77486724
3-(3-aminophenyl)-2H-1,2-oxazol-5-one
CID 84655473
3-[(3-aminophenyl)methyl]-2H-1,2-oxazol-5-one
CID 84662527

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate (CID 90988641) is methyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)C1C=C(c2cccc(N)c2)NO1.
What is the InChIKey of methyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is MPKCUHMEOXJXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-15-11(14)10-6-9(13-16-10)7-3-2-4-8(12)5-7/h2-6,10,13H,12H2,1H3.
What are the key properties of methyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 220.23 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 90988641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).