5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid

C12H10N2O6 — CID 61397582

IUPAC5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1cccc(OCc2cc(C(=O)O)no2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O6/c1-7-3-2-4-10(11(7)14(17)18)19-6-8-5-9(12(15)16)13-20-8/h2-5H,6H2,1H3,(H,15,16)
InChIKeySPLPKMMOBLFFCZ-UHFFFAOYSA-N
MW278.22 g/mol
LogP2.17
Rot. Bonds5

About 5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid

5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397582) has the molecular formula C12H10N2O6 and a molecular weight of 278.22 g/mol. Its IUPAC name is 5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397582
Molecular FormulaC12H10N2O6
Molecular Weight278.22 g/mol
Exact Mass278.05
IUPAC Name5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1cccc(OCc2cc(C(=O)O)no2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O6/c1-7-3-2-4-10(11(7)14(17)18)19-6-8-5-9(12(15)16)13-20-8/h2-5H,6H2,1H3,(H,15,16)
InChIKeySPLPKMMOBLFFCZ-UHFFFAOYSA-N
XLogP2.17
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 52.17
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'}

Analyze 5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methyl-2-nitrophenoxy)pyridine-2-carboxylic acid
CID 61037967
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 3030918
2-bromo-5-[(3-methyl-2-nitrophenoxy)methyl]thiophene
CID 54942329
2-methyl-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 43538095
5-[[2-(2-hydroxyethyl)phenoxy]methyl]-1,2-oxazole-3-carboxylic acid
CID 107711662
2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine
CID 79251934
2-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid
CID 77076354
3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid
CID 77005597
5-[(3-hydroxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 117216896
2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid (CID 61397582) is 5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid is Cc1cccc(OCc2cc(C(=O)O)no2)c1[N+](=O)[O-].
What is the InChIKey of 5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is SPLPKMMOBLFFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6/c1-7-3-2-4-10(11(7)14(17)18)19-6-8-5-9(12(15)16)13-20-8/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 278.22 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).