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

C13H12N2O6 — CID 114373878

IUPAC4-(methoxymethyl)-2-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCc1nc(-c2cc(C)ccc2[N+](=O)[O-])oc1C(=O)O
InChIInChI=1S/C13H12N2O6/c1-7-3-4-10(15(18)19)8(5-7)12-14-9(6-20-2)11(21-12)13(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyBZMWXOLLNAJXLN-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.40
Rot. Bonds5

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

4-(methoxymethyl)-2-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114373878) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(methoxymethyl)-2-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid
PubChem CID114373878
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name4-(methoxymethyl)-2-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCc1nc(-c2cc(C)ccc2[N+](=O)[O-])oc1C(=O)O
InChIInChI=1S/C13H12N2O6/c1-7-3-4-10(15(18)19)8(5-7)12-14-9(6-20-2)11(21-12)13(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyBZMWXOLLNAJXLN-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-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 114373942
2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842474
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
2-(1-benzofuran-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373802
4-ethyl-2-(2-fluoro-4-methylphenyl)-1,3-oxazole-5-carboxylic acid
CID 104842478
5-(5-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 65461215
[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methanamine
CID 65461245
4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid
CID 82039510
2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 65462851
5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 65462227
4-(difluoromethyl)-2-(2-methyl-3-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 103198835

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(methoxymethyl)-2-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid (CID 114373878) is 4-(methoxymethyl)-2-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(methoxymethyl)-2-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(methoxymethyl)-2-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid is COCc1nc(-c2cc(C)ccc2[N+](=O)[O-])oc1C(=O)O.
What is the InChIKey of 4-(methoxymethyl)-2-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is BZMWXOLLNAJXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-7-3-4-10(15(18)19)8(5-7)12-14-9(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-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
4-(methoxymethyl)-2-(5-methyl-2-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-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).