2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole

C9H13NO2 — CID 55256103

IUPAC2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole
SMILESCc1cc(C)c(C2OCCO2)[nH]1
InChIInChI=1S/C9H13NO2/c1-6-5-7(2)10-8(6)9-11-3-4-12-9/h5,9-10H,3-4H2,1-2H3
InChIKeyZBQRFMWGKOWQLG-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.68
Rot. Bonds1

About 2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole

2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole (PubChem CID 55256103) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole.

Molecular Properties

Compound Name2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole
PubChem CID55256103
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole
SMILESCc1cc(C)c(C2OCCO2)[nH]1
InChIInChI=1S/C9H13NO2/c1-6-5-7(2)10-8(6)9-11-3-4-12-9/h5,9-10H,3-4H2,1-2H3
InChIKeyZBQRFMWGKOWQLG-UHFFFAOYSA-N
XLogP1.68
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole?
The IUPAC name of 2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole (CID 55256103) is 2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole.
What is the SMILES notation for 2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole?
The canonical SMILES for 2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole is Cc1cc(C)c(C2OCCO2)[nH]1.
What is the InChIKey of 2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole?
The InChIKey is ZBQRFMWGKOWQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-5-7(2)10-8(6)9-11-3-4-12-9/h5,9-10H,3-4H2,1-2H3.
What are the key properties of 2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole?
2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole has a molecular weight of 167.21 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxolan-2-yl)-3,5-dimethyl-1H-pyrrole is sourced from PubChem (CID 55256103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).