5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid

C6H6N2O5 — CID 83817517

IUPAC5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid
SMILESCCc1onc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O5/c1-2-3-5(8(11)12)4(6(9)10)7-13-3/h2H2,1H3,(H,9,10)
InChIKeyCYEYBYHOHFRCLI-UHFFFAOYSA-N
MW186.12 g/mol
LogP0.84
Rot. Bonds3

About 5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid

5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid (PubChem CID 83817517) has the molecular formula C6H6N2O5 and a molecular weight of 186.12 g/mol. Its IUPAC name is 5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid
PubChem CID83817517
Molecular FormulaC6H6N2O5
Molecular Weight186.12 g/mol
Exact Mass186.03
IUPAC Name5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid
SMILESCCc1onc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O5/c1-2-3-5(8(11)12)4(6(9)10)7-13-3/h2H2,1H3,(H,9,10)
InChIKeyCYEYBYHOHFRCLI-UHFFFAOYSA-N
XLogP0.84
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 50.84
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

4,5-diethyl-1,2-oxazole-3-carboxylic acid
CID 105434054
1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one
CID 21394862
2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)acetic acid
CID 83881103
N,N-diethyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
CID 20864753
2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid
CID 83886237
5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid
CID 155982324
5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid
CID 45156397
4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethylideneamino]benzoic acid
CID 51663130
4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
CID 166604179
5-ethyl-[1,2]oxazolo[4,5-d]pyrimidine-3-carboxylic acid
CID 82373195
2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid
CID 135504055
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345741

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid (CID 83817517) is 5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid is CCc1onc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid?
The InChIKey is CYEYBYHOHFRCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O5/c1-2-3-5(8(11)12)4(6(9)10)7-13-3/h2H2,1H3,(H,9,10).
What are the key properties of 5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid?
5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid has a molecular weight of 186.12 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 83817517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).