(E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one

C12H14N2O3S — CID 6115727

IUPAC(E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CCCCC1
InChIInChI=1S/C12H14N2O3S/c15-11(13-8-2-1-3-9-13)6-4-10-5-7-12(18-10)14(16)17/h4-7H,1-3,8-9H2/b6-4+
InChIKeyPDSPHXLDFQNKIV-GQCTYLIASA-N
MW266.32 g/mol
LogP2.68
Rot. Bonds3

About (E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one

(E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 6115727) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is (E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one
PubChem CID6115727
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name(E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CCCCC1
InChIInChI=1S/C12H14N2O3S/c15-11(13-8-2-1-3-9-13)6-4-10-5-7-12(18-10)14(16)17/h4-7H,1-3,8-9H2/b6-4+
InChIKeyPDSPHXLDFQNKIV-GQCTYLIASA-N
XLogP2.68
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 6011097
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
CID 6012169
Morpholine, 4-((5-nitro-2-thienyl)carbonyl)-
CID 207983
(E)-1-(2,6-dimethyl-4-morpholinyl)-3-(5-nitro-2-thienyl)-2-propen-1-one
CID 6012173
(2E)-N-methyl-3-(5-nitrothiophen-2-yl)-N-phenylprop-2-enamide
CID 5889252
(E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6011141
2-nitro-N-prop-2-enylthiophene-5-carboxamide
CID 4208819
(Z)-1-ethyl-5-((5-nitrothiophen-2-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1908267
3,8-Diazabicyclo(3.2.1)octane, 8-methyl-3-((2'-nitrothien-5'-yl)vinyl)carbonyl-
CID 6436675
3,8-Diazabicyclo(3.2.1)octane, 3-methyl-8-((2'-nitrothien-5'-yl)vinyl)carbonyl-
CID 6436676
(5E)-1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1908266
1-(5-Nitrothiophene-2-carbonyl)piperazine hydrochloride
CID 42933709

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one (CID 6115727) is (E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CCCCC1.
What is the InChIKey of (E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is PDSPHXLDFQNKIV-GQCTYLIASA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-11(13-8-2-1-3-9-13)6-4-10-5-7-12(18-10)14(16)17/h4-7H,1-3,8-9H2/b6-4+.
What are the key properties of (E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one?
(E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 266.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitrothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 6115727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).