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

C11H5N5O2S — CID 6366737

IUPAC(3Z)-2-amino-4-(5-nitrothiophen-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C11H5N5O2S/c12-4-7(11(15)8(5-13)6-14)3-9-1-2-10(19-9)16(17)18/h1-3H,15H2/b7-3+
InChIKeyNKVYIIASCYUJOP-XVNBXDOJSA-N
MW271.26 g/mol
LogP1.82
Rot. Bonds3

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

(3Z)-2-amino-4-(5-nitrothiophen-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 6366737) has the molecular formula C11H5N5O2S and a molecular weight of 271.26 g/mol. Its IUPAC name is (3Z)-2-amino-4-(5-nitrothiophen-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3Z)-2-amino-4-(5-nitrothiophen-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID6366737
Molecular FormulaC11H5N5O2S
Molecular Weight271.26 g/mol
Exact Mass271.02
IUPAC Name(3Z)-2-amino-4-(5-nitrothiophen-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C11H5N5O2S/c12-4-7(11(15)8(5-13)6-14)3-9-1-2-10(19-9)16(17)18/h1-3H,15H2/b7-3+
InChIKeyNKVYIIASCYUJOP-XVNBXDOJSA-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 (3Z)-2-amino-4-(5-nitrothiophen-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3Z)-2-amino-4-(5-nitrothiophen-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile (CID 6366737) is (3Z)-2-amino-4-(5-nitrothiophen-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3Z)-2-amino-4-(5-nitrothiophen-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3Z)-2-amino-4-(5-nitrothiophen-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile is N#CC(C#N)=C(N)/C(C#N)=C/c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (3Z)-2-amino-4-(5-nitrothiophen-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is NKVYIIASCYUJOP-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H5N5O2S/c12-4-7(11(15)8(5-13)6-14)3-9-1-2-10(19-9)16(17)18/h1-3H,15H2/b7-3+.
What are the key properties of (3Z)-2-amino-4-(5-nitrothiophen-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
(3Z)-2-amino-4-(5-nitrothiophen-2-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 (3Z)-2-amino-4-(5-nitrothiophen-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 6366737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).