2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile

C17H13N5O — CID 102599338

IUPAC2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile
SMILESCN(C)c1ccc(C(=C(C#N)C#N)c2coc(N)c2C#N)cc1
InChIInChI=1S/C17H13N5O/c1-22(2)13-5-3-11(4-6-13)16(12(7-18)8-19)15-10-23-17(21)14(15)9-20/h3-6,10H,21H2,1-2H3
InChIKeyOSKZJXQIEPQWTH-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.65
Rot. Bonds3

About 2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile

2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile (PubChem CID 102599338) has the molecular formula C17H13N5O and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile
PubChem CID102599338
Molecular FormulaC17H13N5O
Molecular Weight303.33 g/mol
Exact Mass303.11
IUPAC Name2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile
SMILESCN(C)c1ccc(C(=C(C#N)C#N)c2coc(N)c2C#N)cc1
InChIInChI=1S/C17H13N5O/c1-22(2)13-5-3-11(4-6-13)16(12(7-18)8-19)15-10-23-17(21)14(15)9-20/h3-6,10H,21H2,1-2H3
InChIKeyOSKZJXQIEPQWTH-UHFFFAOYSA-N
XLogP2.65
TPSA113.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-cyanofuran-3-carboxylic acid
CID 156757322
2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile
CID 102599340
2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile
CID 118474785
2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
CID 101132247
2-[4-(dimethylamino)phenyl]-4-oxobut-2-enenitrile
CID 173446807
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173
3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile
CID 102424312
1,2-bis[4-(dimethylamino)phenyl]ethene-1,2-dithiol
CID 72743774
2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile
CID 132937104
tert-butyl N-(5-amino-4-cyanofuran-3-yl)-N-methylcarbamate
CID 175571728
[amino-[4-(dimethylamino)phenyl]methylidene]azanium
CID 6346842
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide
CID 102005389

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile (CID 102599338) is 2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile is CN(C)c1ccc(C(=C(C#N)C#N)c2coc(N)c2C#N)cc1.
What is the InChIKey of 2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile?
The InChIKey is OSKZJXQIEPQWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O/c1-22(2)13-5-3-11(4-6-13)16(12(7-18)8-19)15-10-23-17(21)14(15)9-20/h3-6,10H,21H2,1-2H3.
What are the key properties of 2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile?
2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile has a molecular weight of 303.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 102599338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).