3-(furan-3-yl)-2-hydroxyiminopropanoic acid

C7H7NO4 — CID 72960741

IUPAC3-(furan-3-yl)-2-hydroxyiminopropanoic acid
SMILESO=C(O)C(Cc1ccoc1)=NO
InChIInChI=1S/C7H7NO4/c9-7(10)6(8-11)3-5-1-2-12-4-5/h1-2,4,11H,3H2,(H,9,10)
InChIKeyRLDQPERCMNVTBZ-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.74
Rot. Bonds3

About 3-(furan-3-yl)-2-hydroxyiminopropanoic acid

3-(furan-3-yl)-2-hydroxyiminopropanoic acid (PubChem CID 72960741) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 3-(furan-3-yl)-2-hydroxyiminopropanoic acid.

Molecular Properties

Compound Name3-(furan-3-yl)-2-hydroxyiminopropanoic acid
PubChem CID72960741
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name3-(furan-3-yl)-2-hydroxyiminopropanoic acid
SMILESO=C(O)C(Cc1ccoc1)=NO
InChIInChI=1S/C7H7NO4/c9-7(10)6(8-11)3-5-1-2-12-4-5/h1-2,4,11H,3H2,(H,9,10)
InChIKeyRLDQPERCMNVTBZ-UHFFFAOYSA-N
XLogP0.74
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 3-(furan-3-yl)-2-hydroxyiminopropanoic acid?
The IUPAC name of 3-(furan-3-yl)-2-hydroxyiminopropanoic acid (CID 72960741) is 3-(furan-3-yl)-2-hydroxyiminopropanoic acid.
What is the SMILES notation for 3-(furan-3-yl)-2-hydroxyiminopropanoic acid?
The canonical SMILES for 3-(furan-3-yl)-2-hydroxyiminopropanoic acid is O=C(O)C(Cc1ccoc1)=NO.
What is the InChIKey of 3-(furan-3-yl)-2-hydroxyiminopropanoic acid?
The InChIKey is RLDQPERCMNVTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c9-7(10)6(8-11)3-5-1-2-12-4-5/h1-2,4,11H,3H2,(H,9,10).
What are the key properties of 3-(furan-3-yl)-2-hydroxyiminopropanoic acid?
3-(furan-3-yl)-2-hydroxyiminopropanoic acid has a molecular weight of 169.14 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)-2-hydroxyiminopropanoic acid is sourced from PubChem (CID 72960741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).