3-(azetidin-3-ylmethyl)-1H-pyrrole

C8H12N2 — CID 82280065

IUPAC3-(azetidin-3-ylmethyl)-1H-pyrrole
SMILESc1cc(CC2CNC2)c[nH]1
InChIInChI=1S/C8H12N2/c1-2-9-4-7(1)3-8-5-10-6-8/h1-2,4,8-10H,3,5-6H2
InChIKeyKYNBODIYYYSGAB-UHFFFAOYSA-N
MW136.20 g/mol
LogP0.78
Rot. Bonds2

About 3-(azetidin-3-ylmethyl)-1H-pyrrole

3-(azetidin-3-ylmethyl)-1H-pyrrole (PubChem CID 82280065) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3-(azetidin-3-ylmethyl)-1H-pyrrole.

Molecular Properties

Compound Name3-(azetidin-3-ylmethyl)-1H-pyrrole
PubChem CID82280065
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name3-(azetidin-3-ylmethyl)-1H-pyrrole
SMILESc1cc(CC2CNC2)c[nH]1
InChIInChI=1S/C8H12N2/c1-2-9-4-7(1)3-8-5-10-6-8/h1-2,4,8-10H,3,5-6H2
InChIKeyKYNBODIYYYSGAB-UHFFFAOYSA-N
XLogP0.78
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-ylmethyl)-1H-pyrrole?
The IUPAC name of 3-(azetidin-3-ylmethyl)-1H-pyrrole (CID 82280065) is 3-(azetidin-3-ylmethyl)-1H-pyrrole.
What is the SMILES notation for 3-(azetidin-3-ylmethyl)-1H-pyrrole?
The canonical SMILES for 3-(azetidin-3-ylmethyl)-1H-pyrrole is c1cc(CC2CNC2)c[nH]1.
What is the InChIKey of 3-(azetidin-3-ylmethyl)-1H-pyrrole?
The InChIKey is KYNBODIYYYSGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-9-4-7(1)3-8-5-10-6-8/h1-2,4,8-10H,3,5-6H2.
What are the key properties of 3-(azetidin-3-ylmethyl)-1H-pyrrole?
3-(azetidin-3-ylmethyl)-1H-pyrrole has a molecular weight of 136.20 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-ylmethyl)-1H-pyrrole is sourced from PubChem (CID 82280065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).