(E)-2-cyano-3-hydroxyprop-2-enoic acid

C4H3NO3 — CID 59895711

IUPAC(E)-2-cyano-3-hydroxyprop-2-enoic acid
SMILESN#C/C(=C\O)C(=O)O
InChIInChI=1S/C4H3NO3/c5-1-3(2-6)4(7)8/h2,6H,(H,7,8)/b3-2+
InChIKeyRYGFEKMATHCWGK-NSCUHMNNSA-N
MW113.07 g/mol
LogP0.04
Rot. Bonds1

About (E)-2-cyano-3-hydroxyprop-2-enoic acid

(E)-2-cyano-3-hydroxyprop-2-enoic acid (PubChem CID 59895711) has the molecular formula C4H3NO3 and a molecular weight of 113.07 g/mol. Its IUPAC name is (E)-2-cyano-3-hydroxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-hydroxyprop-2-enoic acid
PubChem CID59895711
Molecular FormulaC4H3NO3
Molecular Weight113.07 g/mol
Exact Mass113.01
IUPAC Name(E)-2-cyano-3-hydroxyprop-2-enoic acid
SMILESN#C/C(=C\O)C(=O)O
InChIInChI=1S/C4H3NO3/c5-1-3(2-6)4(7)8/h2,6H,(H,7,8)/b3-2+
InChIKeyRYGFEKMATHCWGK-NSCUHMNNSA-N
XLogP0.04
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.07
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-hydroxyprop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-hydroxyprop-2-enoic acid (CID 59895711) is (E)-2-cyano-3-hydroxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-hydroxyprop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-hydroxyprop-2-enoic acid is N#C/C(=C\O)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-hydroxyprop-2-enoic acid?
The InChIKey is RYGFEKMATHCWGK-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H3NO3/c5-1-3(2-6)4(7)8/h2,6H,(H,7,8)/b3-2+.
What are the key properties of (E)-2-cyano-3-hydroxyprop-2-enoic acid?
(E)-2-cyano-3-hydroxyprop-2-enoic acid has a molecular weight of 113.07 g/mol, XLogP of 0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-hydroxyprop-2-enoic acid is sourced from PubChem (CID 59895711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).