(E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C16H11NO5 — CID 6214019

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO5/c18-14(12-4-8-15-16(9-12)22-10-21-15)7-3-11-1-5-13(6-2-11)17(19)20/h1-9H,10H2/b7-3+
InChIKeyDTDFMPACMOAVIO-XVNBXDOJSA-N
MW297.27 g/mol
LogP3.22
Rot. Bonds4

About (E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 6214019) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID6214019
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO5/c18-14(12-4-8-15-16(9-12)22-10-21-15)7-3-11-1-5-13(6-2-11)17(19)20/h1-9H,10H2/b7-3+
InChIKeyDTDFMPACMOAVIO-XVNBXDOJSA-N
XLogP3.22
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.22
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 (E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 6214019) is (E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is DTDFMPACMOAVIO-XVNBXDOJSA-N. The full InChI is InChI=1S/C16H11NO5/c18-14(12-4-8-15-16(9-12)22-10-21-15)7-3-11-1-5-13(6-2-11)17(19)20/h1-9H,10H2/b7-3+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 297.27 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 6214019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).