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

C13H12N2O6 — CID 66155835

IUPAC2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde
SMILESCOCc1cc(COc2ccc([N+](=O)[O-])cc2C=O)no1
InChIInChI=1S/C13H12N2O6/c1-19-8-12-5-10(14-21-12)7-20-13-3-2-11(15(17)18)4-9(13)6-16/h2-6H,7-8H2,1H3
InChIKeyIQOQEDKYQBPHBK-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.12
Rot. Bonds7

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

2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde (PubChem CID 66155835) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde
PubChem CID66155835
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde
SMILESCOCc1cc(COc2ccc([N+](=O)[O-])cc2C=O)no1
InChIInChI=1S/C13H12N2O6/c1-19-8-12-5-10(14-21-12)7-20-13-3-2-11(15(17)18)4-9(13)6-16/h2-6H,7-8H2,1H3
InChIKeyIQOQEDKYQBPHBK-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-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde
CID 66155831
[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrophenyl]methanol
CID 66190732
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde
CID 38926198
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde
CID 47364655
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-methylbenzaldehyde
CID 112611123
2-decoxy-5-nitrobenzaldehyde
CID 25058968
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde
CID 102881298
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8534779
2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8808860
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde?
The IUPAC name of 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde (CID 66155835) is 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde is COCc1cc(COc2ccc([N+](=O)[O-])cc2C=O)no1.
What is the InChIKey of 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde?
The InChIKey is IQOQEDKYQBPHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-19-8-12-5-10(14-21-12)7-20-13-3-2-11(15(17)18)4-9(13)6-16/h2-6H,7-8H2,1H3.
What are the key properties of 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde?
2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-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 2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde is sourced from PubChem (CID 66155835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).