(E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one

C13H14N2O4 — CID 759082

IUPAC(E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C13H14N2O4/c16-13(14-7-9-19-10-8-14)6-5-11-3-1-2-4-12(11)15(17)18/h1-6H,7-10H2/b6-5+
InChIKeyVLGUBPDISOXYSF-AATRIKPKSA-N
MW262.26 g/mol
LogP1.47
Rot. Bonds3

About (E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one

(E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 759082) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID759082
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C13H14N2O4/c16-13(14-7-9-19-10-8-14)6-5-11-3-1-2-4-12(11)15(17)18/h1-6H,7-10H2/b6-5+
InChIKeyVLGUBPDISOXYSF-AATRIKPKSA-N
XLogP1.47
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one (CID 759082) is (E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCOCC1.
What is the InChIKey of (E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is VLGUBPDISOXYSF-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-13(14-7-9-19-10-8-14)6-5-11-3-1-2-4-12(11)15(17)18/h1-6H,7-10H2/b6-5+.
What are the key properties of (E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 262.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-morpholin-4-yl-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 759082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).