1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone

C15H13NO3 — CID 68885000

IUPAC1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone
SMILESCc1cccc(CC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H13NO3/c1-10-3-2-4-12(16-10)8-13(17)11-5-6-14-15(7-11)19-9-18-14/h2-7H,8-9H2,1H3
InChIKeyUIIOVRFUJRDPLJ-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.54
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone

1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone (PubChem CID 68885000) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone
PubChem CID68885000
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone
SMILESCc1cccc(CC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H13NO3/c1-10-3-2-4-12(16-10)8-13(17)11-5-6-14-15(7-11)19-9-18-14/h2-7H,8-9H2,1H3
InChIKeyUIIOVRFUJRDPLJ-UHFFFAOYSA-N
XLogP2.54
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42111726
1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone
CID 47356559
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
N-(1,3-benzodioxol-5-ylmethyl)-N,6-dimethylpyridine-2-carboxamide
CID 32773709
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 47044607
1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone
CID 10083950
N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 708615
1,3-benzodioxol-5-yl-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
CID 71799555
CID 131847838
CID 131847838
(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556797

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone (CID 68885000) is 1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone is Cc1cccc(CC(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone?
The InChIKey is UIIOVRFUJRDPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-10-3-2-4-12(16-10)8-13(17)11-5-6-14-15(7-11)19-9-18-14/h2-7H,8-9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone?
1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone has a molecular weight of 255.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 68885000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).