3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane

C13H20N2 — CID 57485671

IUPAC3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane
SMILESc1cc(C2CCC3CNCC(C3)C2)c[nH]1
InChIInChI=1S/C13H20N2/c1-2-12(13-3-4-14-9-13)6-11-5-10(1)7-15-8-11/h3-4,9-12,14-15H,1-2,5-8H2
InChIKeyPIVCQQOBNONISL-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.51
Rot. Bonds1

About 3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane

3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane (PubChem CID 57485671) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane.

Molecular Properties

Compound Name3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane
PubChem CID57485671
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane
SMILESc1cc(C2CCC3CNCC(C3)C2)c[nH]1
InChIInChI=1S/C13H20N2/c1-2-12(13-3-4-14-9-13)6-11-5-10(1)7-15-8-11/h3-4,9-12,14-15H,1-2,5-8H2
InChIKeyPIVCQQOBNONISL-UHFFFAOYSA-N
XLogP2.51
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane?
The IUPAC name of 3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane (CID 57485671) is 3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane.
What is the SMILES notation for 3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane?
The canonical SMILES for 3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane is c1cc(C2CCC3CNCC(C3)C2)c[nH]1.
What is the InChIKey of 3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane?
The InChIKey is PIVCQQOBNONISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-2-12(13-3-4-14-9-13)6-11-5-10(1)7-15-8-11/h3-4,9-12,14-15H,1-2,5-8H2.
What are the key properties of 3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane?
3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane has a molecular weight of 204.32 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrol-3-yl)-8-azabicyclo[4.3.1]decane is sourced from PubChem (CID 57485671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).