1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one

C13H16N2O4S — CID 4109762

IUPAC1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)C=Cc2ccc([N+](=O)[O-])s2)CC(C)O1
InChIInChI=1S/C13H16N2O4S/c1-9-7-14(8-10(2)19-9)12(16)5-3-11-4-6-13(20-11)15(17)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyDVPLSWFRTJFLPY-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.31
Rot. Bonds3

About 1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one

1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one (PubChem CID 4109762) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
PubChem CID4109762
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)C=Cc2ccc([N+](=O)[O-])s2)CC(C)O1
InChIInChI=1S/C13H16N2O4S/c1-9-7-14(8-10(2)19-9)12(16)5-3-11-4-6-13(20-11)15(17)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyDVPLSWFRTJFLPY-UHFFFAOYSA-N
XLogP2.31
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 7317137
(E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one
CID 102934202
(E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6011141
methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate
CID 85167112
8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494063
5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid
CID 70084637
1-(2,6-dimethylmorpholin-4-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 102603383
(E)-3-(5-nitrothiophen-2-yl)-N-piperidin-4-ylprop-2-enamide
CID 127217570
4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 94654483
4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034300
1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine
CID 11338346
4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
CID 7420193

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one (CID 4109762) is 1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one is CC1CN(C(=O)C=Cc2ccc([N+](=O)[O-])s2)CC(C)O1.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
The InChIKey is DVPLSWFRTJFLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9-7-14(8-10(2)19-9)12(16)5-3-11-4-6-13(20-11)15(17)18/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one has a molecular weight of 296.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 4109762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).