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

C11H8N2O5 — CID 114317835

IUPAC5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1ccc(-c2oncc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O5/c1-6-2-3-7(4-9(6)13(16)17)10-8(11(14)15)5-12-18-10/h2-5H,1H3,(H,14,15)
InChIKeyNDGLNNHVPLKXJH-UHFFFAOYSA-N
MW248.19 g/mol
LogP2.26
Rot. Bonds3

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

5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 114317835) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID114317835
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1ccc(-c2oncc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O5/c1-6-2-3-7(4-9(6)13(16)17)10-8(11(14)15)5-12-18-10/h2-5H,1H3,(H,14,15)
InChIKeyNDGLNNHVPLKXJH-UHFFFAOYSA-N
XLogP2.26
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-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

N-[[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 65239426
2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953982
2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid
CID 82365028
2-ethyl-6-(4-methyl-3-nitrophenyl)pyridine-3-carboxylic acid
CID 116532972
[5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone
CID 54092555
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
5-(3-chloro-4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 82298585
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride
CID 82371567
6-(4-methyl-3-nitrophenyl)pyridine-3-carbaldehyde
CID 24730308
5-(4-methyl-3-pyridinyl)-1,2-oxazole-4-carboxylic acid
CID 131572455
2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid
CID 82225715

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid (CID 114317835) is 5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid is Cc1ccc(-c2oncc2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is NDGLNNHVPLKXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c1-6-2-3-7(4-9(6)13(16)17)10-8(11(14)15)5-12-18-10/h2-5H,1H3,(H,14,15).
What are the key properties of 5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid?
5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 248.19 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 114317835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).