4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde

C13H12N2O6 — CID 66155831

IUPAC4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde
SMILESCOCc1cc(COc2ccc(C=O)cc2[N+](=O)[O-])no1
InChIInChI=1S/C13H12N2O6/c1-19-8-11-5-10(14-21-11)7-20-13-3-2-9(6-16)4-12(13)15(17)18/h2-6H,7-8H2,1H3
InChIKeyYHXJKTGVMXTWIO-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.12
Rot. Bonds7

About 4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde

4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde (PubChem CID 66155831) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde
PubChem CID66155831
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde
SMILESCOCc1cc(COc2ccc(C=O)cc2[N+](=O)[O-])no1
InChIInChI=1S/C13H12N2O6/c1-19-8-11-5-10(14-21-11)7-20-13-3-2-9(6-16)4-12(13)15(17)18/h2-6H,7-8H2,1H3
InChIKeyYHXJKTGVMXTWIO-UHFFFAOYSA-N
XLogP2.12
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde
CID 8951271
[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrophenyl]methanol
CID 66190732
2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde
CID 66155835
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248
4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
CID 60644504
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
4-methoxy-3-nitrobenzaldehyde
CID 700608
3-nitro-4-propoxybenzaldehyde
CID 28690176
4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde
CID 43326878
2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde
CID 66156027
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde
CID 62126534

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde?
The IUPAC name of 4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde (CID 66155831) is 4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde is COCc1cc(COc2ccc(C=O)cc2[N+](=O)[O-])no1.
What is the InChIKey of 4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde?
The InChIKey is YHXJKTGVMXTWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-19-8-11-5-10(14-21-11)7-20-13-3-2-9(6-16)4-12(13)15(17)18/h2-6H,7-8H2,1H3.
What are the key properties of 4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde?
4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde has a molecular weight of 292.25 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde is sourced from PubChem (CID 66155831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).