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

C10H7NO4 — CID 73116628

IUPAC2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
SMILESN#CC(=Cc1cc(O)cc(O)c1)C(=O)O
InChIInChI=1S/C10H7NO4/c11-5-7(10(14)15)1-6-2-8(12)4-9(13)3-6/h1-4,12-13H,(H,14,15)
InChIKeyANFPQURAKOSATN-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.09
Rot. Bonds2

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

2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid (PubChem CID 73116628) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
PubChem CID73116628
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
SMILESN#CC(=Cc1cc(O)cc(O)c1)C(=O)O
InChIInChI=1S/C10H7NO4/c11-5-7(10(14)15)1-6-2-8(12)4-9(13)3-6/h1-4,12-13H,(H,14,15)
InChIKeyANFPQURAKOSATN-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-(3,5-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

3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid
CID 123552217
(Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid
CID 99646704
(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid
CID 145215241
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
3-[(E)-2-carboxy-2-cyanoethenyl]phenolate
CID 54694255
2-cyano-3-(furan-3-yl)prop-2-enoic acid
CID 54244772
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
2-cyano-3-(3,4-diphosphonooxyphenyl)prop-2-enoic acid
CID 123202965
(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 178195372
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile
CID 158719602
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid (CID 73116628) is 2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid is N#CC(=Cc1cc(O)cc(O)c1)C(=O)O.
What is the InChIKey of 2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid?
The InChIKey is ANFPQURAKOSATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c11-5-7(10(14)15)1-6-2-8(12)4-9(13)3-6/h1-4,12-13H,(H,14,15).
What are the key properties of 2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid?
2-cyano-3-(3,5-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 2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 73116628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).