2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile

C10H6N2O2 — CID 2052

IUPAC2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
InChIKeyVTJXFTPMFYAJJU-UHFFFAOYSA-N
MW186.17 g/mol
LogP1.53
Rot. Bonds1

About 2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile

2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile (PubChem CID 2052) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile
PubChem CID2052
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Name2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
InChIKeyVTJXFTPMFYAJJU-UHFFFAOYSA-N
XLogP1.53
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', '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-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile (CID 2052) is 2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(O)c(O)c1.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile?
The InChIKey is VTJXFTPMFYAJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H.
What are the key properties of 2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile?
2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile has a molecular weight of 186.17 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 2052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).