2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile

C17H13N3O2S — CID 16741329

IUPAC2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile
SMILESN#CC(C#N)=C(CC(C[N+](=O)[O-])c1ccccc1)c1cccs1
InChIInChI=1S/C17H13N3O2S/c18-10-15(11-19)16(17-7-4-8-23-17)9-14(12-20(21)22)13-5-2-1-3-6-13/h1-8,14H,9,12H2
InChIKeyWBBYNPJGXULMGB-UHFFFAOYSA-N
MW323.38 g/mol
LogP4.00
Rot. Bonds6

About 2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile

2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile (PubChem CID 16741329) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile
PubChem CID16741329
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile
SMILESN#CC(C#N)=C(CC(C[N+](=O)[O-])c1ccccc1)c1cccs1
InChIInChI=1S/C17H13N3O2S/c18-10-15(11-19)16(17-7-4-8-23-17)9-14(12-20(21)22)13-5-2-1-3-6-13/h1-8,14H,9,12H2
InChIKeyWBBYNPJGXULMGB-UHFFFAOYSA-N
XLogP4.00
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
2-(2-Nitrocyclohexyl)thiophene
CID 15893520
2-(1-Nitropent-4-en-2-yl)thiophene
CID 11008886
2-(2-Nitro-1-phenylethyl)thiophene
CID 71339398
2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
CID 101374923
3,4-Dimethyl-1-cyano-1-nitro-6-(2-thienyl)-3-cyclohexene
CID 129766605
2-[(E)-2-nitro-1-phenylethenyl]thiophene
CID 134890415
2-[(1R)-2-nitro-1-phenylethyl]thiophene
CID 134969430
2-[(1S,6S)-6-nitrocyclohex-3-en-1-yl]thiophene
CID 134985423
2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene
CID 135063435
2-[2-Nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene
CID 102292298
(Z)-3-nitro-2-phenyl-3-thiophen-2-ylprop-2-enenitrile
CID 11128919

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile?
The IUPAC name of 2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile (CID 16741329) is 2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile.
What is the SMILES notation for 2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile?
The canonical SMILES for 2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile is N#CC(C#N)=C(CC(C[N+](=O)[O-])c1ccccc1)c1cccs1.
What is the InChIKey of 2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile?
The InChIKey is WBBYNPJGXULMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c18-10-15(11-19)16(17-7-4-8-23-17)9-14(12-20(21)22)13-5-2-1-3-6-13/h1-8,14H,9,12H2.
What are the key properties of 2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile?
2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile has a molecular weight of 323.38 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-3-phenyl-1-thiophen-2-ylbutylidene)propanedinitrile is sourced from PubChem (CID 16741329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).