(E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one

C18H12N2O3 — CID 59113332

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)c1cnc2ccccc2n1
InChIInChI=1S/C18H12N2O3/c21-16(15-10-19-13-3-1-2-4-14(13)20-15)7-5-12-6-8-17-18(9-12)23-11-22-17/h1-10H,11H2/b7-5+
InChIKeyNQIJIBGDAHNKRC-FNORWQNLSA-N
MW304.31 g/mol
LogP3.25
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one (PubChem CID 59113332) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one
PubChem CID59113332
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)c1cnc2ccccc2n1
InChIInChI=1S/C18H12N2O3/c21-16(15-10-19-13-3-1-2-4-14(13)20-15)7-5-12-6-8-17-18(9-12)23-11-22-17/h1-10H,11H2/b7-5+
InChIKeyNQIJIBGDAHNKRC-FNORWQNLSA-N
XLogP3.25
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355
3-phenyl-1-quinoxalin-2-ylprop-2-en-1-one
CID 72520418
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356
3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 2781212
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 3581369
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8895066
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one (CID 59113332) is (E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)c1cnc2ccccc2n1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one?
The InChIKey is NQIJIBGDAHNKRC-FNORWQNLSA-N. The full InChI is InChI=1S/C18H12N2O3/c21-16(15-10-19-13-3-1-2-4-14(13)20-15)7-5-12-6-8-17-18(9-12)23-11-22-17/h1-10H,11H2/b7-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one has a molecular weight of 304.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one is sourced from PubChem (CID 59113332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).