2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde

C18H14N2O5 — CID 11427713

IUPAC2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde
SMILESCCc1c(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2C=O)oc1=O
InChIInChI=1S/C18H14N2O5/c1-2-15-17(12-6-4-3-5-7-12)19(25-18(15)22)16-9-8-14(20(23)24)10-13(16)11-21/h3-11H,2H2,1H3
InChIKeyGBOZVUVVAGHOMU-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.38
Rot. Bonds5

About 2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde

2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde (PubChem CID 11427713) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde
PubChem CID11427713
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde
SMILESCCc1c(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2C=O)oc1=O
InChIInChI=1S/C18H14N2O5/c1-2-15-17(12-6-4-3-5-7-12)19(25-18(15)22)16-9-8-14(20(23)24)10-13(16)11-21/h3-11H,2H2,1H3
InChIKeyGBOZVUVVAGHOMU-UHFFFAOYSA-N
XLogP3.38
TPSA95.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-(2-methyl-4-nitrophenyl)-3,4-diphenyl-1,2-oxazol-5-one
CID 71429390
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde
CID 101270181
1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid
CID 87679347
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde
CID 43122053
2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one
CID 100978989
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
5-nitro-2-(3-phenoxypropoxy)benzaldehyde
CID 60602345
5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde
CID 103497725
2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde
CID 160754801

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde?
The IUPAC name of 2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde (CID 11427713) is 2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde is CCc1c(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2C=O)oc1=O.
What is the InChIKey of 2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde?
The InChIKey is GBOZVUVVAGHOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-2-15-17(12-6-4-3-5-7-12)19(25-18(15)22)16-9-8-14(20(23)24)10-13(16)11-21/h3-11H,2H2,1H3.
What are the key properties of 2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde?
2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde has a molecular weight of 338.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde is sourced from PubChem (CID 11427713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).