2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile

C11H5N3O2 — CID 5328756

IUPAC2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)Nc2ccc(O)cc21
InChIInChI=1S/C11H5N3O2/c12-4-6(5-13)10-8-3-7(15)1-2-9(8)14-11(10)16/h1-3,15H,(H,14,16)
InChIKeyDVGOOYYUJBNLCS-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.15
Rot. Bonds

About 2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile

2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile (PubChem CID 5328756) has the molecular formula C11H5N3O2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile
PubChem CID5328756
Molecular FormulaC11H5N3O2
Molecular Weight211.18 g/mol
Exact Mass211.04
IUPAC Name2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)Nc2ccc(O)cc21
InChIInChI=1S/C11H5N3O2/c12-4-6(5-13)10-8-3-7(15)1-2-9(8)14-11(10)16/h1-3,15H,(H,14,16)
InChIKeyDVGOOYYUJBNLCS-UHFFFAOYSA-N
XLogP1.15
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Hydroxyoxindole
CID 76955
(Z)-3-(3-hydroxybenzylidene)indolin-2-one
CID 2077962
5-Methoxyoxindole
CID 1514286
2-(5,6-dihydroxy-2-oxo-2,3-dihydro-1H-indol-3-ylidene)propanedinitrile
CID 5328754
(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-5-hydroxy-1H-indol-2-one
CID 122182244
(3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-hydroxy-1H-indol-2-one
CID 122182253
(3Z)-3-[(2-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 6510285
2,3-Dihydro-4-hydroxy-2-oxo-1H-indole-3-acetonitrile
CID 60156058
(E)-2-(4-hydroxy-2-oxoindolin-3-ylidene)acetonitrile
CID 60156059
2-(5-Methoxy-2-oxo-1,3-dihydroindol-3-yl)acetonitrile
CID 10976543
5-Hydroxy-1-methylindolin-2-one
CID 10057841
5-Hydroxy-3,3-dimethylindolin-2-one
CID 1201652

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile?
The IUPAC name of 2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile (CID 5328756) is 2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile is N#CC(C#N)=C1C(=O)Nc2ccc(O)cc21.
What is the InChIKey of 2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile?
The InChIKey is DVGOOYYUJBNLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3O2/c12-4-6(5-13)10-8-3-7(15)1-2-9(8)14-11(10)16/h1-3,15H,(H,14,16).
What are the key properties of 2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile?
2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile has a molecular weight of 211.18 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-2-oxo-1H-indol-3-ylidene)propanedinitrile is sourced from PubChem (CID 5328756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).