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

C18H16N2O5 — CID 2391466

IUPAC[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H16N2O5/c1-19(15-8-3-2-4-9-15)17(21)13-25-18(22)12-11-14-7-5-6-10-16(14)20(23)24/h2-12H,13H2,1H3/b12-11+
InChIKeyURHVNUQVHVNFGY-VAWYXSNFSA-N
MW340.34 g/mol
LogP2.81
Rot. Bonds6

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

[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2391466) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2391466
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H16N2O5/c1-19(15-8-3-2-4-9-15)17(21)13-25-18(22)12-11-14-7-5-6-10-16(14)20(23)24/h2-12H,13H2,1H3/b12-11+
InChIKeyURHVNUQVHVNFGY-VAWYXSNFSA-N
XLogP2.81
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.81
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-(N-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2391466) is [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is CN(C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is URHVNUQVHVNFGY-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-19(15-8-3-2-4-9-15)17(21)13-25-18(22)12-11-14-7-5-6-10-16(14)20(23)24/h2-12H,13H2,1H3/b12-11+.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 340.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2391466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).