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

C13H11NO3 — CID 63750334

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)c1ccc[nH]1
InChIInChI=1S/C13H11NO3/c15-13(10-2-1-5-14-10)9-3-4-11-12(8-9)17-7-6-16-11/h1-5,8,14H,6-7H2
InChIKeyZBDOTQMGHRFFSC-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.02
Rot. Bonds2

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

2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone (PubChem CID 63750334) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone
PubChem CID63750334
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)c1ccc[nH]1
InChIInChI=1S/C13H11NO3/c15-13(10-2-1-5-14-10)9-3-4-11-12(8-9)17-7-6-16-11/h1-5,8,14H,6-7H2
InChIKeyZBDOTQMGHRFFSC-UHFFFAOYSA-N
XLogP2.02
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815094
[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
naphthalen-2-yl(1H-pyrrol-2-yl)methanone
CID 63749786
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluorophenyl)methanone
CID 766923
[(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate
CID 172906745
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
N'-(2,3-dihydro-1-benzofuran-5-carbonyl)-1H-pyrrole-2-carbohydrazide
CID 78851667
N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide
CID 78813932
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(furan-2-yl)phenyl]methanone
CID 168528341
2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-3-yl)methanone
CID 43462591
5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid
CID 97034694
(4-amino-3-chlorophenyl)-(1H-pyrrol-2-yl)methanone
CID 82786984

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone (CID 63750334) is 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone is O=C(c1ccc2c(c1)OCCO2)c1ccc[nH]1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone?
The InChIKey is ZBDOTQMGHRFFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-13(10-2-1-5-14-10)9-3-4-11-12(8-9)17-7-6-16-11/h1-5,8,14H,6-7H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone?
2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone has a molecular weight of 229.24 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 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)methanone is sourced from PubChem (CID 63750334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).