1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone

C13H13NO3 — CID 11776063

IUPAC1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CC=CCC1
InChIInChI=1S/C13H13NO3/c15-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)17-9-16-11/h1-2,4-5,8H,3,6-7,9H2
InChIKeyNJOKEXZCVFGHAC-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.82
Rot. Bonds1

About 1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone

1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 11776063) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID11776063
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CC=CCC1
InChIInChI=1S/C13H13NO3/c15-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)17-9-16-11/h1-2,4-5,8H,3,6-7,9H2
InChIKeyNJOKEXZCVFGHAC-UHFFFAOYSA-N
XLogP1.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1,3-benzodioxol-5-yl-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66195384
(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119703471

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone (CID 11776063) is 1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CC=CCC1.
What is the InChIKey of 1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is NJOKEXZCVFGHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)17-9-16-11/h1-2,4-5,8H,3,6-7,9H2.
What are the key properties of 1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone?
1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 231.25 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 11776063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).