(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one

C15H11NO3 — CID 51663355

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)c1ccccn1
InChIInChI=1S/C15H11NO3/c17-13(12-3-1-2-8-16-12)6-4-11-5-7-14-15(9-11)19-10-18-14/h1-9H,10H2/b6-4-
InChIKeyDCFJNYDTJPKYMC-XQRVVYSFSA-N
MW253.26 g/mol
LogP2.71
Rot. Bonds3

About (Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one

(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one (PubChem CID 51663355) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
PubChem CID51663355
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)c1ccccn1
InChIInChI=1S/C15H11NO3/c17-13(12-3-1-2-8-16-12)6-4-11-5-7-14-15(9-11)19-10-18-14/h1-9H,10H2/b6-4-
InChIKeyDCFJNYDTJPKYMC-XQRVVYSFSA-N
XLogP2.71
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one
CID 59113332
(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 137079315
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide
CID 175764120
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
CID 126798212
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)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 71960890
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
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one (CID 51663355) is (Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one is O=C(/C=C\c1ccc2c(c1)OCO2)c1ccccn1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one?
The InChIKey is DCFJNYDTJPKYMC-XQRVVYSFSA-N. The full InChI is InChI=1S/C15H11NO3/c17-13(12-3-1-2-8-16-12)6-4-11-5-7-14-15(9-11)19-10-18-14/h1-9H,10H2/b6-4-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one?
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one has a molecular weight of 253.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 51663355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).