(Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide

C13H14N2O3 — CID 67841585

IUPAC(Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide
SMILESC/C(O)=C(\C#N)C(=O)NCC(O)c1ccccc1
InChIInChI=1S/C13H14N2O3/c1-9(16)11(7-14)13(18)15-8-12(17)10-5-3-2-4-6-10/h2-6,12,16-17H,8H2,1H3,(H,15,18)/b11-9-
InChIKeyXTOBEIDFPZZFRG-LUAWRHEFSA-N
MW246.27 g/mol
LogP1.19
Rot. Bonds4

About (Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide

(Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide (PubChem CID 67841585) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide
PubChem CID67841585
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide
SMILESC/C(O)=C(\C#N)C(=O)NCC(O)c1ccccc1
InChIInChI=1S/C13H14N2O3/c1-9(16)11(7-14)13(18)15-8-12(17)10-5-3-2-4-6-10/h2-6,12,16-17H,8H2,1H3,(H,15,18)/b11-9-
InChIKeyXTOBEIDFPZZFRG-LUAWRHEFSA-N
XLogP1.19
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide
CID 67839967
N-[(2R)-2-hydroxy-2-phenylethyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 40978744
(2R)-2-hydroxy-N-[(2S)-2-hydroxy-2-phenylethyl]-2-phenylacetamide
CID 102071059
N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 6542363
(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide
CID 91998931
N-(2-hydroxy-2-phenylethyl)-2-methoxyacetamide
CID 60654245
N-(2-hydroxy-2-phenylethyl)-2-methyl-3-(methylamino)propanamide
CID 79195494
3-amino-N-(2-hydroxy-2-phenylethyl)propanamide
CID 43500072
2,2,2-trifluoro-N-(2-hydroxy-2-phenylethyl)acetamide
CID 11117946
2-[(2-hydroxy-2-phenylethyl)amino]propanenitrile
CID 54089481
N-(2-hydroxy-2-phenylethyl)-4-methylbenzamide
CID 2812769
N'-(4-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)oxamide
CID 2883346

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide?
The IUPAC name of (Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide (CID 67841585) is (Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide is C/C(O)=C(\C#N)C(=O)NCC(O)c1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide?
The InChIKey is XTOBEIDFPZZFRG-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(16)11(7-14)13(18)15-8-12(17)10-5-3-2-4-6-10/h2-6,12,16-17H,8H2,1H3,(H,15,18)/b11-9-.
What are the key properties of (Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide?
(Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide has a molecular weight of 246.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide is sourced from PubChem (CID 67841585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).