6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile

C16H13N3O3S — CID 78293720

IUPAC6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile
SMILESN#CC1C(=O)NC(c2ccc([N+](=O)[O-])cc2)CC1c1cccs1
InChIInChI=1S/C16H13N3O3S/c17-9-13-12(15-2-1-7-23-15)8-14(18-16(13)20)10-3-5-11(6-4-10)19(21)22/h1-7,12-14H,8H2,(H,18,20)
InChIKeyJFVVBXWCWRPWDM-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.14
Rot. Bonds3

About 6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile

6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile (PubChem CID 78293720) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile
PubChem CID78293720
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile
SMILESN#CC1C(=O)NC(c2ccc([N+](=O)[O-])cc2)CC1c1cccs1
InChIInChI=1S/C16H13N3O3S/c17-9-13-12(15-2-1-7-23-15)8-14(18-16(13)20)10-3-5-11(6-4-10)19(21)22/h1-7,12-14H,8H2,(H,18,20)
InChIKeyJFVVBXWCWRPWDM-UHFFFAOYSA-N
XLogP3.14
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile?
The IUPAC name of 6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile (CID 78293720) is 6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile.
What is the SMILES notation for 6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile?
The canonical SMILES for 6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile is N#CC1C(=O)NC(c2ccc([N+](=O)[O-])cc2)CC1c1cccs1.
What is the InChIKey of 6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile?
The InChIKey is JFVVBXWCWRPWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c17-9-13-12(15-2-1-7-23-15)8-14(18-16(13)20)10-3-5-11(6-4-10)19(21)22/h1-7,12-14H,8H2,(H,18,20).
What are the key properties of 6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile?
6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile has a molecular weight of 327.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-2-oxo-4-thiophen-2-ylpiperidine-3-carbonitrile is sourced from PubChem (CID 78293720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).