2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol

C13H13NO3 — CID 55228689

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol
SMILESOC(c1ccc2c(c1)OCCO2)c1ccc[nH]1
InChIInChI=1S/C13H13NO3/c15-13(10-2-1-5-14-10)9-3-4-11-12(8-9)17-7-6-16-11/h1-5,8,13-15H,6-7H2
InChIKeyYVUIDXQMIMVWBC-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.87
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol

2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol (PubChem CID 55228689) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol
PubChem CID55228689
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol
SMILESOC(c1ccc2c(c1)OCCO2)c1ccc[nH]1
InChIInChI=1S/C13H13NO3/c15-13(10-2-1-5-14-10)9-3-4-11-12(8-9)17-7-6-16-11/h1-5,8,13-15H,6-7H2
InChIKeyYVUIDXQMIMVWBC-UHFFFAOYSA-N
XLogP1.87
TPSA54.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol (CID 55228689) is 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol is OC(c1ccc2c(c1)OCCO2)c1ccc[nH]1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol?
The InChIKey is YVUIDXQMIMVWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-13(10-2-1-5-14-10)9-3-4-11-12(8-9)17-7-6-16-11/h1-5,8,13-15H,6-7H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol?
2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol has a molecular weight of 231.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanol is sourced from PubChem (CID 55228689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).