(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide

C10H8N2O3 — CID 5328768

IUPAC(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(N)=O
InChIInChI=1S/C10H8N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
InChIKeyUSOXQZNJFMKTKJ-XVNBXDOJSA-N
MW204.19 g/mol
LogP0.49
Rot. Bonds2

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

(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 5328768) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID5328768
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(N)=O
InChIInChI=1S/C10H8N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
InChIKeyUSOXQZNJFMKTKJ-XVNBXDOJSA-N
XLogP0.49
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

Tyrphostin 23
CID 2052
Tyrphostin 47
CID 667601
3,4-Dihydroxybenzalacetone
CID 9942292
3,4-Dihydroxybenzonitrile
CID 87065
Tyrphostin AG 537
CID 5329255
(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 5329257
N-Caffeoylputrescine
CID 5280559
Tyrphostin AG 555
CID 5328770
AG 556
CID 5328775
2-Propenamide, 3-(4-hydroxyphenyl)-, (2E)-
CID 16637983
(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 5388680
AG 30
CID 5328793

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 5328768) is (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide is N#C/C(=C\c1ccc(O)c(O)c1)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is USOXQZNJFMKTKJ-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H8N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+.
What are the key properties of (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 204.19 g/mol, XLogP of 0.49, 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-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 5328768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).