2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde

C18H16N2O4 — CID 101270181

IUPAC2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde
SMILESCC1=C(Cc2ccccc2)CON1c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C18H16N2O4/c1-13-16(9-14-5-3-2-4-6-14)12-24-19(13)18-8-7-17(20(22)23)10-15(18)11-21/h2-8,10-11H,9,12H2,1H3
InChIKeyVFQYTUIMCITUSK-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.68
Rot. Bonds5

About 2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde

2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde (PubChem CID 101270181) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde
PubChem CID101270181
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde
SMILESCC1=C(Cc2ccccc2)CON1c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C18H16N2O4/c1-13-16(9-14-5-3-2-4-6-14)12-24-19(13)18-8-7-17(20(22)23)10-15(18)11-21/h2-8,10-11H,9,12H2,1H3
InChIKeyVFQYTUIMCITUSK-UHFFFAOYSA-N
XLogP3.68
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde?
The IUPAC name of 2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde (CID 101270181) is 2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde is CC1=C(Cc2ccccc2)CON1c1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde?
The InChIKey is VFQYTUIMCITUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-13-16(9-14-5-3-2-4-6-14)12-24-19(13)18-8-7-17(20(22)23)10-15(18)11-21/h2-8,10-11H,9,12H2,1H3.
What are the key properties of 2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde?
2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde has a molecular weight of 324.34 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-3-methyl-5H-1,2-oxazol-2-yl)-5-nitrobenzaldehyde is sourced from PubChem (CID 101270181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).