5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol

C13H17N2O+ — CID 101237770

IUPAC5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol
SMILESOc1ccc(C2=CCCC3CCC2N3)c[nH+]1
InChIInChI=1S/C13H16N2O/c16-13-7-4-9(8-14-13)11-3-1-2-10-5-6-12(11)15-10/h3-4,7-8,10,12,15H,1-2,5-6H2,(H,14,16)/p+1
InChIKeyKKOWFNLNRCHGQQ-UHFFFAOYSA-O
MW217.29 g/mol
LogP1.50
Rot. Bonds1

About 5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol

5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol (PubChem CID 101237770) has the molecular formula C13H17N2O+ and a molecular weight of 217.29 g/mol. Its IUPAC name is 5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol.

Molecular Properties

Compound Name5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol
PubChem CID101237770
Molecular FormulaC13H17N2O+
Molecular Weight217.29 g/mol
Exact Mass217.13
IUPAC Name5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol
SMILESOc1ccc(C2=CCCC3CCC2N3)c[nH+]1
InChIInChI=1S/C13H16N2O/c16-13-7-4-9(8-14-13)11-3-1-2-10-5-6-12(11)15-10/h3-4,7-8,10,12,15H,1-2,5-6H2,(H,14,16)/p+1
InChIKeyKKOWFNLNRCHGQQ-UHFFFAOYSA-O
XLogP1.50
TPSA46.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene
CID 10889890
(1R,6R)-2-pyridin-2-yl-9-azabicyclo[4.2.1]non-2-ene
CID 11074415
1-(9-azabicyclo[4.2.1]non-2-en-2-yl)-2-hydroxyethanone
CID 14565284
5-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3-ethyl-1,2-oxazole
CID 53483935
2-(2-pyridin-2-ylethenyl)-9-azabicyclo[4.2.1]non-2-ene
CID 70182870
1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride
CID 21122034
but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide
CID 53447316
4-(8-azabicyclo[3.2.1]octan-2-yl)phenol
CID 115023138
2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide
CID 153425572
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol
CID 115313739
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)cycloheptan-1-ol
CID 113284861
(2-chloro-5-hydroxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 106502690

Frequently Asked Questions

What is the IUPAC name of 5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol?
The IUPAC name of 5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol (CID 101237770) is 5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol.
What is the SMILES notation for 5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol?
The canonical SMILES for 5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol is Oc1ccc(C2=CCCC3CCC2N3)c[nH+]1.
What is the InChIKey of 5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol?
The InChIKey is KKOWFNLNRCHGQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N2O/c16-13-7-4-9(8-14-13)11-3-1-2-10-5-6-12(11)15-10/h3-4,7-8,10,12,15H,1-2,5-6H2,(H,14,16)/p+1.
What are the key properties of 5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol?
5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol has a molecular weight of 217.29 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol is sourced from PubChem (CID 101237770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).