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

C13H16N2O4S — CID 6012173

IUPAC(E)-1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccc([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/b5-3+
InChIKeyDVPLSWFRTJFLPY-HWKANZROSA-N
MW296.35 g/mol
LogP2.31
Rot. Bonds3

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

(E)-1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one (PubChem CID 6012173) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (E)-1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
PubChem CID6012173
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(E)-1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccc([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/b5-3+
InChIKeyDVPLSWFRTJFLPY-HWKANZROSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one (CID 6012173) is (E)-1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one is CC1CN(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)CC(C)O1.
What is the InChIKey of (E)-1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
The InChIKey is DVPLSWFRTJFLPY-HWKANZROSA-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/b5-3+.
What are the key properties of (E)-1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
(E)-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 (E)-1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6012173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).