2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid

C15H12N2O5 — CID 173458060

IUPAC2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)C(=O)ONc1ncccc1O
InChIInChI=1S/C15H12N2O5/c18-12-7-4-8-16-13(12)17-22-15(21)11(14(19)20)9-10-5-2-1-3-6-10/h1-9,18H,(H,16,17)(H,19,20)
InChIKeyVLDFQFZNKPRYMK-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.83
Rot. Bonds5

About 2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid

2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid (PubChem CID 173458060) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid
PubChem CID173458060
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)C(=O)ONc1ncccc1O
InChIInChI=1S/C15H12N2O5/c18-12-7-4-8-16-13(12)17-22-15(21)11(14(19)20)9-10-5-2-1-3-6-10/h1-9,18H,(H,16,17)(H,19,20)
InChIKeyVLDFQFZNKPRYMK-UHFFFAOYSA-N
XLogP1.83
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid?
The IUPAC name of 2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid (CID 173458060) is 2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid is O=C(O)C(=Cc1ccccc1)C(=O)ONc1ncccc1O.
What is the InChIKey of 2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid?
The InChIKey is VLDFQFZNKPRYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-12-7-4-8-16-13(12)17-22-15(21)11(14(19)20)9-10-5-2-1-3-6-10/h1-9,18H,(H,16,17)(H,19,20).
What are the key properties of 2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid?
2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid has a molecular weight of 300.27 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid is sourced from PubChem (CID 173458060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).