5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one

C13H9NO3 — CID 13475600

IUPAC5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one
SMILESO=c1oc2ccc(Cc3cccnc3)cc2o1
InChIInChI=1S/C13H9NO3/c15-13-16-11-4-3-9(7-12(11)17-13)6-10-2-1-5-14-8-10/h1-5,7-8H,6H2
InChIKeyHHMKQLONJVJYDC-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.37
Rot. Bonds2

About 5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one

5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one (PubChem CID 13475600) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one
PubChem CID13475600
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Name5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one
SMILESO=c1oc2ccc(Cc3cccnc3)cc2o1
InChIInChI=1S/C13H9NO3/c15-13-16-11-4-3-9(7-12(11)17-13)6-10-2-1-5-14-8-10/h1-5,7-8H,6H2
InChIKeyHHMKQLONJVJYDC-UHFFFAOYSA-N
XLogP2.37
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(pyridin-3-ylmethyl)pyridine
CID 14762640
6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 13365788
4-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 13276723
ethyl 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
CID 13365786
4-(pyridin-3-ylmethyl)phenol;hydrochloride
CID 13290136
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
6-(pyridin-3-ylmethyl)-1H-indazole
CID 174925312
2-methyl-4-(pyridin-3-ylmethyl)phenol
CID 13365794
2-methyl-5-(pyridin-3-ylmethyl)aniline
CID 104736835
3-[(4-fluoro-3-methylphenyl)methyl]pyridine
CID 175091377
3-benzylpyridine;formic acid
CID 174503454
[3-(pyridin-3-ylmethyl)phenyl]hydrazine
CID 14987069

Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one?
The IUPAC name of 5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one (CID 13475600) is 5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one.
What is the SMILES notation for 5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one?
The canonical SMILES for 5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one is O=c1oc2ccc(Cc3cccnc3)cc2o1.
What is the InChIKey of 5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one?
The InChIKey is HHMKQLONJVJYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c15-13-16-11-4-3-9(7-12(11)17-13)6-10-2-1-5-14-8-10/h1-5,7-8H,6H2.
What are the key properties of 5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one?
5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one has a molecular weight of 227.22 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one is sourced from PubChem (CID 13475600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).