1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol

C20H16N4O6 — CID 68757332

IUPAC1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol
SMILESNc1ccc(-c2cc(C(O)C(O)c3cc(-c4ccc([N+](=O)[O-])cc4)no3)on2)cc1
InChIInChI=1S/C20H16N4O6/c21-13-5-1-11(2-6-13)15-9-17(29-22-15)19(25)20(26)18-10-16(23-30-18)12-3-7-14(8-4-12)24(27)28/h1-10,19-20,25-26H,21H2
InChIKeyWJOHZLXSPAVZJN-UHFFFAOYSA-N
MW408.37 g/mol
LogP3.25
Rot. Bonds6

About 1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol

1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol (PubChem CID 68757332) has the molecular formula C20H16N4O6 and a molecular weight of 408.37 g/mol. Its IUPAC name is 1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol
PubChem CID68757332
Molecular FormulaC20H16N4O6
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Name1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol
SMILESNc1ccc(-c2cc(C(O)C(O)c3cc(-c4ccc([N+](=O)[O-])cc4)no3)on2)cc1
InChIInChI=1S/C20H16N4O6/c21-13-5-1-11(2-6-13)15-9-17(29-22-15)19(25)20(26)18-10-16(23-30-18)12-3-7-14(8-4-12)24(27)28/h1-10,19-20,25-26H,21H2
InChIKeyWJOHZLXSPAVZJN-UHFFFAOYSA-N
XLogP3.25
TPSA161.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-(4-nitrophenyl)-1,2-oxazole
CID 15258968
3-(4-nitrophenyl)oxazin-6-one
CID 759154
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 139215074
4-[4-(4-nitrophenyl)imidazol-1-yl]aniline
CID 58324091
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1,2-oxazole
CID 165349290
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
sodium;hydride;4-nitroaniline
CID 174897540
methanamine;4-nitroaniline
CID 22708932
arsoric acid;tris(4-nitroaniline)
CID 175201940
dihydroxy(oxo)phosphanium;4-nitroaniline
CID 174379615
4-nitroaniline;perchloric acid
CID 86177986
5-(3-fluorophenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 142469500

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol?
The IUPAC name of 1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol (CID 68757332) is 1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol?
The canonical SMILES for 1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol is Nc1ccc(-c2cc(C(O)C(O)c3cc(-c4ccc([N+](=O)[O-])cc4)no3)on2)cc1.
What is the InChIKey of 1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol?
The InChIKey is WJOHZLXSPAVZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O6/c21-13-5-1-11(2-6-13)15-9-17(29-22-15)19(25)20(26)18-10-16(23-30-18)12-3-7-14(8-4-12)24(27)28/h1-10,19-20,25-26H,21H2.
What are the key properties of 1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol?
1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol has a molecular weight of 408.37 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 68757332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).