4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile

C17H15N3O3S — CID 11759631

IUPAC4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile
SMILESN#Cc1ccc(/C(=C\c2ccc([N+](=O)[O-])s2)N2CCOCC2)cc1
InChIInChI=1S/C17H15N3O3S/c18-12-13-1-3-14(4-2-13)16(19-7-9-23-10-8-19)11-15-5-6-17(24-15)20(21)22/h1-6,11H,7-10H2/b16-11+
InChIKeyYRSOGBNSJJXVBM-LFIBNONCSA-N
MW341.39 g/mol
LogP3.36
Rot. Bonds4

About 4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile

4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile (PubChem CID 11759631) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile
PubChem CID11759631
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile
SMILESN#Cc1ccc(/C(=C\c2ccc([N+](=O)[O-])s2)N2CCOCC2)cc1
InChIInChI=1S/C17H15N3O3S/c18-12-13-1-3-14(4-2-13)16(19-7-9-23-10-8-19)11-15-5-6-17(24-15)20(21)22/h1-6,11H,7-10H2/b16-11+
InChIKeyYRSOGBNSJJXVBM-LFIBNONCSA-N
XLogP3.36
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile (CID 11759631) is 4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile is N#Cc1ccc(/C(=C\c2ccc([N+](=O)[O-])s2)N2CCOCC2)cc1.
What is the InChIKey of 4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile?
The InChIKey is YRSOGBNSJJXVBM-LFIBNONCSA-N. The full InChI is InChI=1S/C17H15N3O3S/c18-12-13-1-3-14(4-2-13)16(19-7-9-23-10-8-19)11-15-5-6-17(24-15)20(21)22/h1-6,11H,7-10H2/b16-11+.
What are the key properties of 4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile?
4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile has a molecular weight of 341.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-morpholin-4-yl-2-(5-nitrothiophen-2-yl)ethenyl]benzonitrile is sourced from PubChem (CID 11759631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).