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

C13H14N2O4 — CID 682151

IUPAC(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C13H14N2O4/c16-13(14-6-8-19-9-7-14)5-4-11-2-1-3-12(10-11)15(17)18/h1-5,10H,6-9H2/b5-4+
InChIKeyCYJXCQQZOLGHKA-SNAWJCMRSA-N
MW262.26 g/mol
LogP1.47
Rot. Bonds3

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

(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 682151) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID682151
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C13H14N2O4/c16-13(14-6-8-19-9-7-14)5-4-11-2-1-3-12(10-11)15(17)18/h1-5,10H,6-9H2/b5-4+
InChIKeyCYJXCQQZOLGHKA-SNAWJCMRSA-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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Related Compounds

1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
(E)-5-morpholin-4-yl-1-(3-nitrophenyl)pent-1-en-3-one
CID 12842153
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 4805757
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 6213489
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77104142
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588

Frequently Asked Questions

What is the IUPAC name of (E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one (CID 682151) is (E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCOCC1.
What is the InChIKey of (E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is CYJXCQQZOLGHKA-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-13(14-6-8-19-9-7-14)5-4-11-2-1-3-12(10-11)15(17)18/h1-5,10H,6-9H2/b5-4+.
What are the key properties of (E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-morpholin-4-yl-3-(3-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-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 682151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).