(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid

C10H7NO4 — CID 131498816

IUPAC(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C10H7NO4/c11-5-7(10(14)15)3-6-1-2-8(12)4-9(6)13/h1-4,12-13H,(H,14,15)/b7-3+
InChIKeyYRVWSZUEWCGUQQ-XVNBXDOJSA-N
MW205.17 g/mol
LogP1.09
Rot. Bonds2

About (E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid

(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid (PubChem CID 131498816) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
PubChem CID131498816
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C10H7NO4/c11-5-7(10(14)15)3-6-1-2-8(12)4-9(6)13/h1-4,12-13H,(H,14,15)/b7-3+
InChIKeyYRVWSZUEWCGUQQ-XVNBXDOJSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid
CID 45093805
2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile
CID 158719602
(E)-3-(2,4-dihydroxyphenyl)-2-methylprop-2-enoic acid
CID 18785337
2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
CID 73116628
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 43312521
2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid
CID 78054740
(E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid
CID 145445194
(Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 62124702
(E)-2-cyano-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoic acid
CID 87390668
(E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid
CID 21409811
2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid
CID 54059174
4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid
CID 139578181

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid (CID 131498816) is (E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid is N#C/C(=C\c1ccc(O)cc1O)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid?
The InChIKey is YRVWSZUEWCGUQQ-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H7NO4/c11-5-7(10(14)15)3-6-1-2-8(12)4-9(6)13/h1-4,12-13H,(H,14,15)/b7-3+.
What are the key properties of (E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid?
(E)-2-cyano-3-(2,4-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 (E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 131498816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).