2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid

C9H9NO5 — CID 10708422

IUPAC2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid
SMILESCc1nc(C=C(C(=O)O)C(=O)O)c(C)o1
InChIInChI=1S/C9H9NO5/c1-4-7(10-5(2)15-4)3-6(8(11)12)9(13)14/h3H,1-2H3,(H,11,12)(H,13,14)
InChIKeyCUHQMAQGLFNKCQ-UHFFFAOYSA-N
MW211.17 g/mol
LogP0.84
Rot. Bonds3

About 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid

2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid (PubChem CID 10708422) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid
PubChem CID10708422
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid
SMILESCc1nc(C=C(C(=O)O)C(=O)O)c(C)o1
InChIInChI=1S/C9H9NO5/c1-4-7(10-5(2)15-4)3-6(8(11)12)9(13)14/h3H,1-2H3,(H,11,12)(H,13,14)
InChIKeyCUHQMAQGLFNKCQ-UHFFFAOYSA-N
XLogP0.84
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid?
The IUPAC name of 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid (CID 10708422) is 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid?
The canonical SMILES for 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid is Cc1nc(C=C(C(=O)O)C(=O)O)c(C)o1.
What is the InChIKey of 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid?
The InChIKey is CUHQMAQGLFNKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-4-7(10-5(2)15-4)3-6(8(11)12)9(13)14/h3H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid?
2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid has a molecular weight of 211.17 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethyl-1,3-oxazol-4-yl)methylidene]propanedioic acid is sourced from PubChem (CID 10708422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).