2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol

C15H10N2O4 — CID 138857545

IUPAC2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol
SMILESO=[N+]([O-])c1cccc(-c2cc(-c3ccccc3O)on2)c1
InChIInChI=1S/C15H10N2O4/c18-14-7-2-1-6-12(14)15-9-13(16-21-15)10-4-3-5-11(8-10)17(19)20/h1-9,18H
InChIKeyLKGROHSXWRBJDZ-UHFFFAOYSA-N
MW282.26 g/mol
LogP3.62
Rot. Bonds3

About 2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol

2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol (PubChem CID 138857545) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol
PubChem CID138857545
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC Name2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol
SMILESO=[N+]([O-])c1cccc(-c2cc(-c3ccccc3O)on2)c1
InChIInChI=1S/C15H10N2O4/c18-14-7-2-1-6-12(14)15-9-13(16-21-15)10-4-3-5-11(8-10)17(19)20/h1-9,18H
InChIKeyLKGROHSXWRBJDZ-UHFFFAOYSA-N
XLogP3.62
TPSA89.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-Diphenylisoxazole
CID 137292
4-(6-Hydroxy-benzo[D]isoxazol-3-YL)benzene-1,3-diol
CID 5287464
3-(2-Hydroxy-phenyl)-benzo[d]isoxazol-6-ol
CID 135474202
3-(4-Hydroxy-phenyl)-benzo[d]isoxazol-6-ol
CID 135526958
3-[3-(4-Hydroxyphenyl)isoxazol-5-yl]phenol
CID 135855877
2-[3-(4-Fluorophenyl)-5-isoxazolyl]-4-methylphenol
CID 873889
5-Methyl-2-(3-phenyl-5-isoxazolyl)phenol
CID 873963
2-(3-Phenyl-5-isoxazolyl)phenol
CID 873352
4-Chloro-2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]phenol
CID 4063261
2-[3-(2-Methylphenyl)-5-isoxazolyl]phenol
CID 873890
4-[4-Ethyl-5-(4-hydroxyphenyl)isoxazol-3-yl]phenol
CID 135484499
4-[3-(4-Hydroxyphenyl)-1,2-oxazol-5-yl]phenol
CID 135855808

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol?
The IUPAC name of 2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol (CID 138857545) is 2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol.
What is the SMILES notation for 2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol?
The canonical SMILES for 2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol is O=[N+]([O-])c1cccc(-c2cc(-c3ccccc3O)on2)c1.
What is the InChIKey of 2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol?
The InChIKey is LKGROHSXWRBJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c18-14-7-2-1-6-12(14)15-9-13(16-21-15)10-4-3-5-11(8-10)17(19)20/h1-9,18H.
What are the key properties of 2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol?
2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol has a molecular weight of 282.26 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)-1,2-oxazol-5-yl]phenol is sourced from PubChem (CID 138857545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).