[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C13H14N2O5 — CID 2445886

IUPAC[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCN(C)C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-14(2)12(16)9-20-13(17)8-7-10-5-3-4-6-11(10)15(18)19/h3-8H,9H2,1-2H3/b8-7+
InChIKeyIKKAYIKGZXHVEP-BQYQJAHWSA-N
MW278.26 g/mol
LogP1.24
Rot. Bonds5

About [2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2445886) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2445886
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCN(C)C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-14(2)12(16)9-20-13(17)8-7-10-5-3-4-6-11(10)15(18)19/h3-8H,9H2,1-2H3/b8-7+
InChIKeyIKKAYIKGZXHVEP-BQYQJAHWSA-N
XLogP1.24
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.24
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 [2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2445886) is [2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is CN(C)C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is IKKAYIKGZXHVEP-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-14(2)12(16)9-20-13(17)8-7-10-5-3-4-6-11(10)15(18)19/h3-8H,9H2,1-2H3/b8-7+.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 278.26 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2445886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).