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

C11H8N2O5 — CID 62232635

IUPAC5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
SMILESCc1oc(-c2cccc([N+](=O)[O-])c2)nc1C(=O)O
InChIInChI=1S/C11H8N2O5/c1-6-9(11(14)15)12-10(18-6)7-3-2-4-8(5-7)13(16)17/h2-5H,1H3,(H,14,15)
InChIKeyIIWXMNPPFWNWSK-UHFFFAOYSA-N
MW248.19 g/mol
LogP2.26
Rot. Bonds3

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

5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid (PubChem CID 62232635) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
PubChem CID62232635
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
SMILESCc1oc(-c2cccc([N+](=O)[O-])c2)nc1C(=O)O
InChIInChI=1S/C11H8N2O5/c1-6-9(11(14)15)12-10(18-6)7-3-2-4-8(5-7)13(16)17/h2-5H,1H3,(H,14,15)
InChIKeyIIWXMNPPFWNWSK-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'}

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Related Compounds

2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol
CID 25147932
(5-methyl-2-phenyl-1,3-oxazol-4-yl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 10497900
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazole-4-carboxylic acid
CID 62235043
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 104842760
8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one
CID 728392
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2-(6-bromonaphthalen-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 115354447
5-methyl-2-(3-nitrophenyl)benzoic acid
CID 53226333
5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
CID 82170334
3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 95911865

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid (CID 62232635) is 5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid is Cc1oc(-c2cccc([N+](=O)[O-])c2)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is IIWXMNPPFWNWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c1-6-9(11(14)15)12-10(18-6)7-3-2-4-8(5-7)13(16)17/h2-5H,1H3,(H,14,15).
What are the key properties of 5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid?
5-methyl-2-(3-nitrophenyl)-1,3-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-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 62232635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).