(3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile

C11H5N5O2S — CID 6433094

IUPAC(3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C\c1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H5N5O2S/c12-3-8(11(15)9(4-13)5-14)1-7-2-10(16(17)18)19-6-7/h1-2,6H,15H2/b8-1-
InChIKeyWCNJDMHYXMBBSE-QPIMQUGISA-N
MW271.26 g/mol
LogP1.82
Rot. Bonds3

About (3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile

(3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 6433094) has the molecular formula C11H5N5O2S and a molecular weight of 271.26 g/mol. Its IUPAC name is (3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID6433094
Molecular FormulaC11H5N5O2S
Molecular Weight271.26 g/mol
Exact Mass271.02
IUPAC Name(3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C\c1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H5N5O2S/c12-3-8(11(15)9(4-13)5-14)1-7-2-10(16(17)18)19-6-7/h1-2,6H,15H2/b8-1-
InChIKeyWCNJDMHYXMBBSE-QPIMQUGISA-N
XLogP1.82
TPSA140.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile (CID 6433094) is (3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile is N#CC(C#N)=C(N)/C(C#N)=C\c1csc([N+](=O)[O-])c1.
What is the InChIKey of (3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is WCNJDMHYXMBBSE-QPIMQUGISA-N. The full InChI is InChI=1S/C11H5N5O2S/c12-3-8(11(15)9(4-13)5-14)1-7-2-10(16(17)18)19-6-7/h1-2,6H,15H2/b8-1-.
What are the key properties of (3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
(3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 271.26 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-amino-4-(5-nitrothiophen-3-yl)buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 6433094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).