4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid

C13H12N2O6 — CID 114373942

IUPAC4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCc1nc(-c2ccc([N+](=O)[O-])cc2C)oc1C(=O)O
InChIInChI=1S/C13H12N2O6/c1-7-5-8(15(18)19)3-4-9(7)12-14-10(6-20-2)11(21-12)13(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyYRLFBBJBEHYZNG-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.40
Rot. Bonds5

About 4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid

4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114373942) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid
PubChem CID114373942
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCc1nc(-c2ccc([N+](=O)[O-])cc2C)oc1C(=O)O
InChIInChI=1S/C13H12N2O6/c1-7-5-8(15(18)19)3-4-9(7)12-14-10(6-20-2)11(21-12)13(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyYRLFBBJBEHYZNG-UHFFFAOYSA-N
XLogP2.40
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(methoxymethyl)-2-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 114373878
2-(2,4-dimethoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373867
2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373845
4-(methoxymethyl)-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114374014
2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373861
2-(1-benzofuran-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373802
2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114033584
4-(methoxymethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114373983
2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842474
methyl 2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
CID 114371700
2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842442
2-[5-(2-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071298

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid (CID 114373942) is 4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid is COCc1nc(-c2ccc([N+](=O)[O-])cc2C)oc1C(=O)O.
What is the InChIKey of 4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is YRLFBBJBEHYZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-7-5-8(15(18)19)3-4-9(7)12-14-10(6-20-2)11(21-12)13(16)17/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 292.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).