1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile

C11H14N2O2 — CID 114651386

IUPAC1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCC1OCCCO1
InChIInChI=1S/C11H14N2O2/c12-9-10-3-1-5-13(10)6-4-11-14-7-2-8-15-11/h1,3,5,11H,2,4,6-8H2
InChIKeyIMLGRHKCGJWHOQ-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.51
Rot. Bonds3

About 1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile

1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile (PubChem CID 114651386) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile
PubChem CID114651386
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCC1OCCCO1
InChIInChI=1S/C11H14N2O2/c12-9-10-3-1-5-13(10)6-4-11-14-7-2-8-15-11/h1,3,5,11H,2,4,6-8H2
InChIKeyIMLGRHKCGJWHOQ-UHFFFAOYSA-N
XLogP1.51
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile (CID 114651386) is 1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile is N#Cc1cccn1CCC1OCCCO1.
What is the InChIKey of 1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile?
The InChIKey is IMLGRHKCGJWHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c12-9-10-3-1-5-13(10)6-4-11-14-7-2-8-15-11/h1,3,5,11H,2,4,6-8H2.
What are the key properties of 1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile?
1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile has a molecular weight of 206.24 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxan-2-yl)ethyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 114651386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).