2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile

C10H6N2O4 — CID 5328801

IUPAC2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H6N2O4/c11-3-6(4-12)9(15)5-1-7(13)10(16)8(14)2-5/h1-2,13-16H
InChIKeyVSCANEKTHPFSLU-UHFFFAOYSA-N
MW218.17 g/mol
LogP1.12
Rot. Bonds1

About 2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile

2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile (PubChem CID 5328801) has the molecular formula C10H6N2O4 and a molecular weight of 218.17 g/mol. Its IUPAC name is 2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile
PubChem CID5328801
Molecular FormulaC10H6N2O4
Molecular Weight218.17 g/mol
Exact Mass218.03
IUPAC Name2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H6N2O4/c11-3-6(4-12)9(15)5-1-7(13)10(16)8(14)2-5/h1-2,13-16H
InChIKeyVSCANEKTHPFSLU-UHFFFAOYSA-N
XLogP1.12
TPSA128.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile (CID 5328801) is 2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile is N#CC(C#N)=C(O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile?
The InChIKey is VSCANEKTHPFSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O4/c11-3-6(4-12)9(15)5-1-7(13)10(16)8(14)2-5/h1-2,13-16H.
What are the key properties of 2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile?
2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile has a molecular weight of 218.17 g/mol, XLogP of 1.12, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 5328801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).