2-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid

C8H9NO4 — CID 77013391

IUPAC2-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid
SMILESCc1ccc(C=NOCC(=O)O)o1
InChIInChI=1S/C8H9NO4/c1-6-2-3-7(13-6)4-9-12-5-8(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyWQELXGCZKARTNK-UHFFFAOYSA-N
MW183.16 g/mol
LogP1.02
Rot. Bonds4

About 2-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid

2-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid (PubChem CID 77013391) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid
PubChem CID77013391
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name2-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid
SMILESCc1ccc(C=NOCC(=O)O)o1
InChIInChI=1S/C8H9NO4/c1-6-2-3-7(13-6)4-9-12-5-8(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyWQELXGCZKARTNK-UHFFFAOYSA-N
XLogP1.02
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid (CID 77013391) is 2-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid is Cc1ccc(C=NOCC(=O)O)o1.
What is the InChIKey of 2-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid?
The InChIKey is WQELXGCZKARTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-6-2-3-7(13-6)4-9-12-5-8(10)11/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 2-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid?
2-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid has a molecular weight of 183.16 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylfuran-2-yl)methylideneamino]oxyacetic acid is sourced from PubChem (CID 77013391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).