2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile

C11H5N3O — CID 11465516

IUPAC2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(O)=c1ccc(=C(C#N)C#N)cc1
InChIInChI=1S/C11H5N3O/c12-5-10(6-13)8-1-3-9(4-2-8)11(15)7-14/h1-4,15H
InChIKeyBXAZXNHPSXZSLS-UHFFFAOYSA-N
MW195.18 g/mol
LogP0.07
Rot. Bonds

About 2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 11465516) has the molecular formula C11H5N3O and a molecular weight of 195.18 g/mol. Its IUPAC name is 2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID11465516
Molecular FormulaC11H5N3O
Molecular Weight195.18 g/mol
Exact Mass195.04
IUPAC Name2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(O)=c1ccc(=C(C#N)C#N)cc1
InChIInChI=1S/C11H5N3O/c12-5-10(6-13)8-1-3-9(4-2-8)11(15)7-14/h1-4,15H
InChIKeyBXAZXNHPSXZSLS-UHFFFAOYSA-N
XLogP0.07
TPSA91.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

2,3-bis[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]butanedinitrile
CID 100976409
2-[4-(aminomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 88893793
2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene
CID 139203548
2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;bis(1H-quinolin-2-one)
CID 139146174
bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium
CID 23044781
2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 90781602
2-[2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-phenylanilino)phenyl]ethylidene]propanedinitrile
CID 139091632
[cyano-[6-(dicyanomethylidene)naphthalen-2-ylidene]methyl]-methylidyneazanium
CID 123823276
2-[4-[cyano-[4-(2-hydroxyethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 3098269
2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 19010194
[2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide
CID 11611279
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 11465516) is 2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is N#CC(O)=c1ccc(=C(C#N)C#N)cc1.
What is the InChIKey of 2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is BXAZXNHPSXZSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3O/c12-5-10(6-13)8-1-3-9(4-2-8)11(15)7-14/h1-4,15H.
What are the key properties of 2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 195.18 g/mol, XLogP of 0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyano(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 11465516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).