ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate

C8H10N2O6 — CID 165494415

IUPACethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate
SMILESCCOC(=O)C(O)(C[N+](=O)[O-])c1ncco1
InChIInChI=1S/C8H10N2O6/c1-2-15-7(11)8(12,5-10(13)14)6-9-3-4-16-6/h3-4,12H,2,5H2,1H3
InChIKeyYDCLYSIOTCAYKC-UHFFFAOYSA-N
MW230.18 g/mol
LogP-0.30
Rot. Bonds5

About ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate

ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate (PubChem CID 165494415) has the molecular formula C8H10N2O6 and a molecular weight of 230.18 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate
PubChem CID165494415
Molecular FormulaC8H10N2O6
Molecular Weight230.18 g/mol
Exact Mass230.05
IUPAC Nameethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate
SMILESCCOC(=O)C(O)(C[N+](=O)[O-])c1ncco1
InChIInChI=1S/C8H10N2O6/c1-2-15-7(11)8(12,5-10(13)14)6-9-3-4-16-6/h3-4,12H,2,5H2,1H3
InChIKeyYDCLYSIOTCAYKC-UHFFFAOYSA-N
XLogP-0.30
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate?
The IUPAC name of ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate (CID 165494415) is ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate.
What is the SMILES notation for ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate?
The canonical SMILES for ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate is CCOC(=O)C(O)(C[N+](=O)[O-])c1ncco1.
What is the InChIKey of ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate?
The InChIKey is YDCLYSIOTCAYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O6/c1-2-15-7(11)8(12,5-10(13)14)6-9-3-4-16-6/h3-4,12H,2,5H2,1H3.
What are the key properties of ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate?
ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate has a molecular weight of 230.18 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate is sourced from PubChem (CID 165494415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).