2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile

C11H5N3O3 — CID 5328754

IUPAC2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)Nc2cc(O)c(O)cc21
InChIInChI=1S/C11H5N3O3/c12-3-5(4-13)10-6-1-8(15)9(16)2-7(6)14-11(10)17/h1-2,15-16H,(H,14,17)
InChIKeyVDKNKEFDJLIAPS-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.85
Rot. Bonds

About 2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile

2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile (PubChem CID 5328754) has the molecular formula C11H5N3O3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile
PubChem CID5328754
Molecular FormulaC11H5N3O3
Molecular Weight227.18 g/mol
Exact Mass227.03
IUPAC Name2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)Nc2cc(O)c(O)cc21
InChIInChI=1S/C11H5N3O3/c12-3-5(4-13)10-6-1-8(15)9(16)2-7(6)14-11(10)17/h1-2,15-16H,(H,14,17)
InChIKeyVDKNKEFDJLIAPS-UHFFFAOYSA-N
XLogP0.85
TPSA117.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile?
The IUPAC name of 2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile (CID 5328754) is 2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile is N#CC(C#N)=C1C(=O)Nc2cc(O)c(O)cc21.
What is the InChIKey of 2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile?
The InChIKey is VDKNKEFDJLIAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3O3/c12-3-5(4-13)10-6-1-8(15)9(16)2-7(6)14-11(10)17/h1-2,15-16H,(H,14,17).
What are the key properties of 2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile?
2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile has a molecular weight of 227.18 g/mol, XLogP of 0.85, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile is sourced from PubChem (CID 5328754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).