(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide

C17H14N2O5 — CID 774814

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O5/c20-17(8-4-12-1-5-14(6-2-12)19(21)22)18-10-13-3-7-15-16(9-13)24-11-23-15/h1-9H,10-11H2,(H,18,20)/b8-4+
InChIKeyZTWUFEUCLJMZBC-XBXARRHUSA-N
MW326.31 g/mol
LogP2.65
Rot. Bonds5

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 774814) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID774814
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O5/c20-17(8-4-12-1-5-14(6-2-12)19(21)22)18-10-13-3-7-15-16(9-13)24-11-23-15/h1-9H,10-11H2,(H,18,20)/b8-4+
InChIKeyZTWUFEUCLJMZBC-XBXARRHUSA-N
XLogP2.65
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.65
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'}

Analyze (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide (CID 774814) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is ZTWUFEUCLJMZBC-XBXARRHUSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-17(8-4-12-1-5-14(6-2-12)19(21)22)18-10-13-3-7-15-16(9-13)24-11-23-15/h1-9H,10-11H2,(H,18,20)/b8-4+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 326.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 774814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).