3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid

C10H7NO4 — CID 67680625

IUPAC3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid
SMILESN#CC=C(C(=O)O)c1cc(O)ccc1O
InChIInChI=1S/C10H7NO4/c11-4-3-7(10(14)15)8-5-6(12)1-2-9(8)13/h1-3,5,12-13H,(H,14,15)
InChIKeyVAFZNSWMOQGFIM-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.09
Rot. Bonds2

About 3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid

3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid (PubChem CID 67680625) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid
PubChem CID67680625
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid
SMILESN#CC=C(C(=O)O)c1cc(O)ccc1O
InChIInChI=1S/C10H7NO4/c11-4-3-7(10(14)15)8-5-6(12)1-2-9(8)13/h1-3,5,12-13H,(H,14,15)
InChIKeyVAFZNSWMOQGFIM-UHFFFAOYSA-N
XLogP1.09
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,5-dihydroxybenzoic acid;dihydrate
CID 140769659
(Z)-3-cyano-2-phenylprop-2-enoic acid
CID 18415171
N-(cyanomethyl)-2,5-dihydroxybenzamide
CID 103892329
N-(2,5-dihydroxybenzoyl)-2,5-dihydroxybenzamide
CID 91463347
2,5-dihydroxybenzoic acid;methanol
CID 174970806
strontium;2,5-dihydroxybenzoic acid;hydride
CID 173389066
2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile
CID 142661598
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
lithium 2,5-dihydroxybenzoate
CID 55251260
N-(2-cyanophenyl)-2,5-dihydroxybenzamide
CID 107721971
2,4-dihydroxybenzoic acid
CID 1491
4-hydroxyphthalic acid;hydrate
CID 171991193

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid (CID 67680625) is 3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid is N#CC=C(C(=O)O)c1cc(O)ccc1O.
What is the InChIKey of 3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid?
The InChIKey is VAFZNSWMOQGFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c11-4-3-7(10(14)15)8-5-6(12)1-2-9(8)13/h1-3,5,12-13H,(H,14,15).
What are the key properties of 3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid?
3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid has a molecular weight of 205.17 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-(2,5-dihydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 67680625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).