3-(3-aminophenyl)-2H-1,2-oxazol-5-one

C9H8N2O2 — CID 84655473

IUPAC3-(3-aminophenyl)-2H-1,2-oxazol-5-one
SMILESNc1cccc(-c2cc(=O)o[nH]2)c1
InChIInChI=1S/C9H8N2O2/c10-7-3-1-2-6(4-7)8-5-9(12)13-11-8/h1-5,11H,10H2
InChIKeyTXTVSDGPFQUMSM-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.22
Rot. Bonds1

About 3-(3-aminophenyl)-2H-1,2-oxazol-5-one

3-(3-aminophenyl)-2H-1,2-oxazol-5-one (PubChem CID 84655473) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-(3-aminophenyl)-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-2H-1,2-oxazol-5-one
PubChem CID84655473
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3-(3-aminophenyl)-2H-1,2-oxazol-5-one
SMILESNc1cccc(-c2cc(=O)o[nH]2)c1
InChIInChI=1S/C9H8N2O2/c10-7-3-1-2-6(4-7)8-5-9(12)13-11-8/h1-5,11H,10H2
InChIKeyTXTVSDGPFQUMSM-UHFFFAOYSA-N
XLogP1.22
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

p-Aminocinnamic acid
CID 1549514
N-Phenylmaleisoimide
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3-Methyl-4-(2-phenyldiazenyl)-5(2H)-isoxazolone
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(2E)-3-(3-aminophenyl)acrylic acid
CID 700673
3-(4-Aminophenyl)prop-2-enoic acid
CID 92928
2-Aminocinnamic acid
CID 5355291
3-Phenyl-4-methyl-5-hydroxy-isoxazole
CID 576162
2-Propenoic acid, 3-(4-aminophenyl)-, hydrochloride (1:1)
CID 103866
3-(3-Aminophenyl)prop-2-enoic acid
CID 137145
Ethyl 3-(3-aminophenyl)acrylate
CID 5355747
(4-nitrosoanilino) (E)-3-phenylprop-2-enoate
CID 6162159
4-Aminocinnamic acid, (Z)-
CID 2302943

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-2H-1,2-oxazol-5-one?
The IUPAC name of 3-(3-aminophenyl)-2H-1,2-oxazol-5-one (CID 84655473) is 3-(3-aminophenyl)-2H-1,2-oxazol-5-one.
What is the SMILES notation for 3-(3-aminophenyl)-2H-1,2-oxazol-5-one?
The canonical SMILES for 3-(3-aminophenyl)-2H-1,2-oxazol-5-one is Nc1cccc(-c2cc(=O)o[nH]2)c1.
What is the InChIKey of 3-(3-aminophenyl)-2H-1,2-oxazol-5-one?
The InChIKey is TXTVSDGPFQUMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-7-3-1-2-6(4-7)8-5-9(12)13-11-8/h1-5,11H,10H2.
What are the key properties of 3-(3-aminophenyl)-2H-1,2-oxazol-5-one?
3-(3-aminophenyl)-2H-1,2-oxazol-5-one has a molecular weight of 176.17 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-2H-1,2-oxazol-5-one is sourced from PubChem (CID 84655473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).