(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate

C13H13N2O5- — CID 7325851

IUPAC(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c16-13(17)4-2-10-1-3-11(12(9-10)15(18)19)14-5-7-20-8-6-14/h1-4,9H,5-8H2,(H,16,17)/p-1/b4-2+
InChIKeyJPHPRPXBTGGJEW-DUXPYHPUSA-M
MW277.26 g/mol
LogP0.19
Rot. Bonds4

About (E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate

(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate (PubChem CID 7325851) has the molecular formula C13H13N2O5- and a molecular weight of 277.26 g/mol. Its IUPAC name is (E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
PubChem CID7325851
Molecular FormulaC13H13N2O5-
Molecular Weight277.26 g/mol
Exact Mass277.08
IUPAC Name(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5/c16-13(17)4-2-10-1-3-11(12(9-10)15(18)19)14-5-7-20-8-6-14/h1-4,9H,5-8H2,(H,16,17)/p-1/b4-2+
InChIKeyJPHPRPXBTGGJEW-DUXPYHPUSA-M
XLogP0.19
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
methyl (E)-3-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55560750
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 6216613
2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
CID 4833785
N-acetyl-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 138624235
3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 126814445
1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone
CID 7550312
(E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide
CID 17334740
5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 4159725
(E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate
CID 7053476

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate?
The IUPAC name of (E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate (CID 7325851) is (E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate is O=C([O-])/C=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate?
The InChIKey is JPHPRPXBTGGJEW-DUXPYHPUSA-M. The full InChI is InChI=1S/C13H14N2O5/c16-13(17)4-2-10-1-3-11(12(9-10)15(18)19)14-5-7-20-8-6-14/h1-4,9H,5-8H2,(H,16,17)/p-1/b4-2+.
What are the key properties of (E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate?
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate has a molecular weight of 277.26 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7325851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).