3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol

C17H14N2O5 — CID 142496699

IUPAC3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2cc(CCc3ccccc3)no2)cc(O)c1O
InChIInChI=1S/C17H14N2O5/c20-15-9-12(8-14(17(15)21)19(22)23)16-10-13(18-24-16)7-6-11-4-2-1-3-5-11/h1-5,8-10,20-21H,6-7H2
InChIKeyCVNBROHXIPITOG-UHFFFAOYSA-N
MW326.31 g/mol
LogP3.45
Rot. Bonds5

About 3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol

3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol (PubChem CID 142496699) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol
PubChem CID142496699
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2cc(CCc3ccccc3)no2)cc(O)c1O
InChIInChI=1S/C17H14N2O5/c20-15-9-12(8-14(17(15)21)19(22)23)16-10-13(18-24-16)7-6-11-4-2-1-3-5-11/h1-5,8-10,20-21H,6-7H2
InChIKeyCVNBROHXIPITOG-UHFFFAOYSA-N
XLogP3.45
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

3-[(2-nitrophenoxy)methyl]-5-phenyl-1,2-oxazole
CID 9013397
5-[3-[3-(4-hydroxyphenyl)propyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496931
2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866508
3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide
CID 174517871
5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol
CID 142496951
[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol
CID 79017270
5-[3-[(3,4-dihydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496898
5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496865
(5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate
CID 9286228
3-(5-phenyl-1,2-oxazol-3-yl)propanoic acid
CID 53414694
3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide
CID 135894296
N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol
CID 44888021

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol?
The IUPAC name of 3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol (CID 142496699) is 3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol is O=[N+]([O-])c1cc(-c2cc(CCc3ccccc3)no2)cc(O)c1O.
What is the InChIKey of 3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol?
The InChIKey is CVNBROHXIPITOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-15-9-12(8-14(17(15)21)19(22)23)16-10-13(18-24-16)7-6-11-4-2-1-3-5-11/h1-5,8-10,20-21H,6-7H2.
What are the key properties of 3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol?
3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol has a molecular weight of 326.31 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 142496699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).