(3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile

C13H8N4O3 — CID 6604029

IUPAC(3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile
SMILESN#CC(C#N)=C/C(N)=C(/C#N)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H8N4O3/c14-4-7(5-15)1-10(17)9(6-16)8-2-11(18)13(20)12(19)3-8/h1-3,18-20H,17H2/b10-9+
InChIKeyAURCEVGZZLSFSU-MDZDMXLPSA-N
MW268.23 g/mol
LogP0.97
Rot. Bonds2

About (3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile

(3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile (PubChem CID 6604029) has the molecular formula C13H8N4O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is (3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile.

Molecular Properties

Compound Name(3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile
PubChem CID6604029
Molecular FormulaC13H8N4O3
Molecular Weight268.23 g/mol
Exact Mass268.06
IUPAC Name(3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile
SMILESN#CC(C#N)=C/C(N)=C(/C#N)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H8N4O3/c14-4-7(5-15)1-10(17)9(6-16)8-2-11(18)13(20)12(19)3-8/h1-3,18-20H,17H2/b10-9+
InChIKeyAURCEVGZZLSFSU-MDZDMXLPSA-N
XLogP0.97
TPSA158.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': 'polyene', 'substructure': 'N/A'}

Analyze (3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile?
The IUPAC name of (3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile (CID 6604029) is (3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile.
What is the SMILES notation for (3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile?
The canonical SMILES for (3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile is N#CC(C#N)=C/C(N)=C(/C#N)c1cc(O)c(O)c(O)c1.
What is the InChIKey of (3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile?
The InChIKey is AURCEVGZZLSFSU-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H8N4O3/c14-4-7(5-15)1-10(17)9(6-16)8-2-11(18)13(20)12(19)3-8/h1-3,18-20H,17H2/b10-9+.
What are the key properties of (3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile?
(3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile has a molecular weight of 268.23 g/mol, XLogP of 0.97, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile is sourced from PubChem (CID 6604029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).