3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one

C16H13NO3 — CID 3581369

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCCO2)c1cccnc1
InChIInChI=1S/C16H13NO3/c18-14(13-2-1-7-17-11-13)5-3-12-4-6-15-16(10-12)20-9-8-19-15/h1-7,10-11H,8-9H2
InChIKeyCVMYQIRXYKLILC-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.75
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 3581369) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one
PubChem CID3581369
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCCO2)c1cccnc1
InChIInChI=1S/C16H13NO3/c18-14(13-2-1-7-17-11-13)5-3-12-4-6-15-16(10-12)20-9-8-19-15/h1-7,10-11H,8-9H2
InChIKeyCVMYQIRXYKLILC-UHFFFAOYSA-N
XLogP2.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]pyridine-3-carboxamide
CID 6898640
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
CID 726780
3-(3-chlorophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4079633
(E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7514892
acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
CID 134081608
N-[4-(3-oxo-3-pyridin-3-ylprop-1-enyl)phenyl]acetamide
CID 622324
(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854375
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
CID 139076429
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 169481919
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
CID 95927945

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one (CID 3581369) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one is O=C(C=Cc1ccc2c(c1)OCCO2)c1cccnc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is CVMYQIRXYKLILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c18-14(13-2-1-7-17-11-13)5-3-12-4-6-15-16(10-12)20-9-8-19-15/h1-7,10-11H,8-9H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 267.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 3581369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).