2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid

C7H8N2O6 — CID 83886945

IUPAC2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid
SMILESCOc1noc(C(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C7H8N2O6/c1-3(7(10)11)5-4(9(12)13)6(14-2)8-15-5/h3H,1-2H3,(H,10,11)
InChIKeyPANOJNLFPNTNFC-UHFFFAOYSA-N
MW216.15 g/mol
LogP0.78
Rot. Bonds4

About 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid

2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid (PubChem CID 83886945) has the molecular formula C7H8N2O6 and a molecular weight of 216.15 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid
PubChem CID83886945
Molecular FormulaC7H8N2O6
Molecular Weight216.15 g/mol
Exact Mass216.04
IUPAC Name2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid
SMILESCOc1noc(C(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C7H8N2O6/c1-3(7(10)11)5-4(9(12)13)6(14-2)8-15-5/h3H,1-2H3,(H,10,11)
InChIKeyPANOJNLFPNTNFC-UHFFFAOYSA-N
XLogP0.78
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.15
LogP ≤ 50.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid?
The IUPAC name of 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid (CID 83886945) is 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid?
The canonical SMILES for 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid is COc1noc(C(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid?
The InChIKey is PANOJNLFPNTNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O6/c1-3(7(10)11)5-4(9(12)13)6(14-2)8-15-5/h3H,1-2H3,(H,10,11).
What are the key properties of 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid?
2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid has a molecular weight of 216.15 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)propanoic acid is sourced from PubChem (CID 83886945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).