(E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid

C13H14N2O5 — CID 71628737

IUPAC(E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c16-13(17)4-1-10-9-11(2-3-12(10)15(18)19)14-5-7-20-8-6-14/h1-4,9H,5-8H2,(H,16,17)/b4-1+
InChIKeyIMCFIUROWKZUNG-DAFODLJHSA-N
MW278.26 g/mol
LogP1.53
Rot. Bonds4

About (E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid

(E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid (PubChem CID 71628737) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is (E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid
PubChem CID71628737
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name(E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c16-13(17)4-1-10-9-11(2-3-12(10)15(18)19)14-5-7-20-8-6-14/h1-4,9H,5-8H2,(H,16,17)/b4-1+
InChIKeyIMCFIUROWKZUNG-DAFODLJHSA-N
XLogP1.53
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
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)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid (CID 71628737) is (E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid is O=C(O)/C=C/c1cc(N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid?
The InChIKey is IMCFIUROWKZUNG-DAFODLJHSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-13(17)4-1-10-9-11(2-3-12(10)15(18)19)14-5-7-20-8-6-14/h1-4,9H,5-8H2,(H,16,17)/b4-1+.
What are the key properties of (E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid?
(E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid has a molecular weight of 278.26 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 71628737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).