5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol

C16H14N2O5 — CID 142496951

IUPAC5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol
SMILESCC1(c2ccccc2)CC(c2cc(O)c(O)c([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C16H14N2O5/c1-16(11-5-3-2-4-6-11)9-12(17-23-16)10-7-13(18(21)22)15(20)14(19)8-10/h2-8,19-20H,9H2,1H3
InChIKeyYCYMJBKRDJZMQI-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.05
Rot. Bonds3

About 5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol

5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol (PubChem CID 142496951) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol
PubChem CID142496951
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol
SMILESCC1(c2ccccc2)CC(c2cc(O)c(O)c([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C16H14N2O5/c1-16(11-5-3-2-4-6-11)9-12(17-23-16)10-7-13(18(21)22)15(20)14(19)8-10/h2-8,19-20H,9H2,1H3
InChIKeyYCYMJBKRDJZMQI-UHFFFAOYSA-N
XLogP3.05
TPSA105.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.05
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

5-methyl-3-(4-methylphenyl)-5-phenyl-4H-1,2-oxazole
CID 58473804
4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzaldehyde
CID 58473783
3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole
CID 59407447
ethane;2-nitro-4-phenylphenol
CID 142062484
2-nitro-4-phenylphenol
CID 13447
3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol
CID 142496699
ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile
CID 123829563
methyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate
CID 59355672
3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide
CID 135894296
3-(2-nitrophenyl)-5-phenyl-4H-1,2-oxazol-5-ol
CID 10446579
2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58096098
3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-N-propan-2-ylbenzamide
CID 88989749

Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol (CID 142496951) is 5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol is CC1(c2ccccc2)CC(c2cc(O)c(O)c([N+](=O)[O-])c2)=NO1.
What is the InChIKey of 5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol?
The InChIKey is YCYMJBKRDJZMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-16(11-5-3-2-4-6-11)9-12(17-23-16)10-7-13(18(21)22)15(20)14(19)8-10/h2-8,19-20H,9H2,1H3.
What are the key properties of 5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol?
5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol has a molecular weight of 314.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 142496951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).