[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C19H16N2O7 — CID 2342500

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O7/c22-18(20-10-14-4-6-16-17(9-14)28-12-27-16)11-26-19(23)7-5-13-2-1-3-15(8-13)21(24)25/h1-9H,10-12H2,(H,20,22)/b7-5+
InChIKeyGLKTZOULNLJVHO-FNORWQNLSA-N
MW384.34 g/mol
LogP2.20
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 2342500) has the molecular formula C19H16N2O7 and a molecular weight of 384.34 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID2342500
Molecular FormulaC19H16N2O7
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O7/c22-18(20-10-14-4-6-16-17(9-14)28-12-27-16)11-26-19(23)7-5-13-2-1-3-15(8-13)21(24)25/h1-9H,10-12H2,(H,20,22)/b7-5+
InChIKeyGLKTZOULNLJVHO-FNORWQNLSA-N
XLogP2.20
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 2342500) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is GLKTZOULNLJVHO-FNORWQNLSA-N. The full InChI is InChI=1S/C19H16N2O7/c22-18(20-10-14-4-6-16-17(9-14)28-12-27-16)11-26-19(23)7-5-13-2-1-3-15(8-13)21(24)25/h1-9H,10-12H2,(H,20,22)/b7-5+.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 384.34 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2342500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).