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

C6H6N2O6 — CID 83881103

IUPAC2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)acetic acid
SMILESCOc1noc(CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O6/c1-13-6-5(8(11)12)3(14-7-6)2-4(9)10/h2H2,1H3,(H,9,10)
InChIKeyZCOQVHGFFUYFPV-UHFFFAOYSA-N
MW202.12 g/mol
LogP0.22
Rot. Bonds4

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

2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)acetic acid (PubChem CID 83881103) has the molecular formula C6H6N2O6 and a molecular weight of 202.12 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)acetic acid
PubChem CID83881103
Molecular FormulaC6H6N2O6
Molecular Weight202.12 g/mol
Exact Mass202.02
IUPAC Name2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)acetic acid
SMILESCOc1noc(CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O6/c1-13-6-5(8(11)12)3(14-7-6)2-4(9)10/h2H2,1H3,(H,9,10)
InChIKeyZCOQVHGFFUYFPV-UHFFFAOYSA-N
XLogP0.22
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.12
LogP ≤ 50.22
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)acetic acid?
The IUPAC name of 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)acetic acid (CID 83881103) is 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)acetic acid.
What is the SMILES notation for 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)acetic acid?
The canonical SMILES for 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)acetic acid is COc1noc(CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)acetic acid?
The InChIKey is ZCOQVHGFFUYFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O6/c1-13-6-5(8(11)12)3(14-7-6)2-4(9)10/h2H2,1H3,(H,9,10).
What are the key properties of 2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)acetic acid?
2-(3-methoxy-4-nitro-1,2-oxazol-5-yl)acetic acid has a molecular weight of 202.12 g/mol, XLogP of 0.22, 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)acetic acid is sourced from PubChem (CID 83881103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).