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

C16H14N2O6 — CID 7794840

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NCc1ccco1
InChIInChI=1S/C16H14N2O6/c19-15(17-10-13-5-3-9-23-13)11-24-16(20)8-7-12-4-1-2-6-14(12)18(21)22/h1-9H,10-11H2,(H,17,19)/b8-7+
InChIKeyMCKJEWYUTLMOPL-BQYQJAHWSA-N
MW330.30 g/mol
LogP2.06
Rot. Bonds7

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

[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 7794840) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID7794840
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NCc1ccco1
InChIInChI=1S/C16H14N2O6/c19-15(17-10-13-5-3-9-23-13)11-24-16(20)8-7-12-4-1-2-6-14(12)18(21)22/h1-9H,10-11H2,(H,17,19)/b8-7+
InChIKeyMCKJEWYUTLMOPL-BQYQJAHWSA-N
XLogP2.06
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 7794840) is [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is MCKJEWYUTLMOPL-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14N2O6/c19-15(17-10-13-5-3-9-23-13)11-24-16(20)8-7-12-4-1-2-6-14(12)18(21)22/h1-9H,10-11H2,(H,17,19)/b8-7+.
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 330.30 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7794840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).