2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile

C19H16N4O2 — CID 102599340

IUPAC2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile
SMILESCN(C)c1ccc(C(=C(C#N)C#N)C2=C(C#N)C(=O)OC2(C)C)cc1
InChIInChI=1S/C19H16N4O2/c1-19(2)17(15(11-22)18(24)25-19)16(13(9-20)10-21)12-5-7-14(8-6-12)23(3)4/h5-8H,1-4H3
InChIKeyGWWXRKWPIHNLTA-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.71
Rot. Bonds3

About 2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile

2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile (PubChem CID 102599340) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile
PubChem CID102599340
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile
SMILESCN(C)c1ccc(C(=C(C#N)C#N)C2=C(C#N)C(=O)OC2(C)C)cc1
InChIInChI=1S/C19H16N4O2/c1-19(2)17(15(11-22)18(24)25-19)16(13(9-20)10-21)12-5-7-14(8-6-12)23(3)4/h5-8H,1-4H3
InChIKeyGWWXRKWPIHNLTA-UHFFFAOYSA-N
XLogP2.71
TPSA100.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
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

2-[4-(dimethylamino)phenyl]-4-oxobut-2-enenitrile
CID 173446807
2-[(5-amino-4-cyanofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile
CID 102599338
2-[3-cyano-4-[4-[4-(dimethylamino)phenyl]phenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102423660
3-(dicyanomethylidene)-4-[4-(dimethylamino)phenyl]penta-1,4-diene-1,1,2,5,5-pentacarbonitrile
CID 102424312
2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile
CID 118474785
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate
CID 102408903
3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one
CID 21299061
N-(1-cyanocyclopentyl)-4-(dimethylamino)benzamide
CID 60704670
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-3-methoxyprop-2-enamide
CID 102005389
5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile
CID 171836960
4,5,6,7-tetrachloro-3,3-bis[(Z)-2-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethenyl]-2-benzofuran-1-one
CID 87093759

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile (CID 102599340) is 2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile is CN(C)c1ccc(C(=C(C#N)C#N)C2=C(C#N)C(=O)OC2(C)C)cc1.
What is the InChIKey of 2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile?
The InChIKey is GWWXRKWPIHNLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-19(2)17(15(11-22)18(24)25-19)16(13(9-20)10-21)12-5-7-14(8-6-12)23(3)4/h5-8H,1-4H3.
What are the key properties of 2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile?
2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile has a molecular weight of 332.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2,2-dimethyl-5-oxofuran-3-yl)-[4-(dimethylamino)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 102599340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).