2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid

C9H7NO5 — CID 901891

IUPAC2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid
SMILESO=C(O)C(=Cc1ncccc1O)C(=O)O
InChIInChI=1S/C9H7NO5/c11-7-2-1-3-10-6(7)4-5(8(12)13)9(14)15/h1-4,11H,(H,12,13)(H,14,15)
InChIKeyZVARYGLFYPYLIV-UHFFFAOYSA-N
MW209.16 g/mol
LogP0.34
Rot. Bonds3

About 2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid

2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid (PubChem CID 901891) has the molecular formula C9H7NO5 and a molecular weight of 209.16 g/mol. Its IUPAC name is 2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid
PubChem CID901891
Molecular FormulaC9H7NO5
Molecular Weight209.16 g/mol
Exact Mass209.03
IUPAC Name2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid
SMILESO=C(O)C(=Cc1ncccc1O)C(=O)O
InChIInChI=1S/C9H7NO5/c11-7-2-1-3-10-6(7)4-5(8(12)13)9(14)15/h1-4,11H,(H,12,13)(H,14,15)
InChIKeyZVARYGLFYPYLIV-UHFFFAOYSA-N
XLogP0.34
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 50.34
H-Bond Donors ≤ 53
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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Related Compounds

4-(3-hydroxy-2-pyridinyl)but-3-en-2-one
CID 69105394
2-(methyliminomethyl)pyridin-3-ol
CID 136948272
2-[(3-hydroxy-2-pyridinyl)amino]oxycarbonyl-3-phenylprop-2-enoic acid
CID 173458060
2-[(E)-methoxyiminomethyl]pyridin-3-ol
CID 137012775
2-(3-hydroxyprop-1-enyl)pyridin-3-ol
CID 169452896
(E)-3-(3-fluoro-2-pyridinyl)prop-2-enoic acid
CID 131350748
2-(3-aminoprop-1-enyl)pyridin-3-ol
CID 169463141
N-[3-(3-hydroxy-2-pyridinyl)prop-2-enyl]acetamide
CID 169464929
2-[(E)-ethoxyiminomethyl]pyridin-3-ol
CID 137274276
ethyl 4-(3-hydroxy-2-pyridinyl)but-3-enoate
CID 170795623
2-[(4-hydroxyphenyl)methylidene]propanedioic acid
CID 519420
2-[(4-phenyldiazenylphenyl)iminomethyl]pyridin-3-ol
CID 136776452

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid?
The IUPAC name of 2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid (CID 901891) is 2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid?
The canonical SMILES for 2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid is O=C(O)C(=Cc1ncccc1O)C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid?
The InChIKey is ZVARYGLFYPYLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5/c11-7-2-1-3-10-6(7)4-5(8(12)13)9(14)15/h1-4,11H,(H,12,13)(H,14,15).
What are the key properties of 2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid?
2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid has a molecular weight of 209.16 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid is sourced from PubChem (CID 901891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).