(1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene

C12H14ClN3 — CID 10889890

IUPAC(1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene
SMILESClc1ncc(C2=CCC[C@@H]3CC[C@H]2N3)cn1
InChIInChI=1S/C12H14ClN3/c13-12-14-6-8(7-15-12)10-3-1-2-9-4-5-11(10)16-9/h3,6-7,9,11,16H,1-2,4-5H2/t9-,11-/m1/s1
InChIKeyAQYREZCQXRYHLC-MWLCHTKSSA-N
MW235.72 g/mol
LogP2.43
Rot. Bonds1

About (1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene

(1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene (PubChem CID 10889890) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is (1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene.

Molecular Properties

Compound Name(1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene
PubChem CID10889890
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name(1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene
SMILESClc1ncc(C2=CCC[C@@H]3CC[C@H]2N3)cn1
InChIInChI=1S/C12H14ClN3/c13-12-14-6-8(7-15-12)10-3-1-2-9-4-5-11(10)16-9/h3,6-7,9,11,16H,1-2,4-5H2/t9-,11-/m1/s1
InChIKeyAQYREZCQXRYHLC-MWLCHTKSSA-N
XLogP2.43
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,6R)-2-pyridin-2-yl-9-azabicyclo[4.2.1]non-2-ene
CID 11074415
5-(9-azabicyclo[4.2.1]non-2-en-2-yl)pyridin-1-ium-2-ol
CID 101237770
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)-2-hydroxyethanone
CID 14565284
(4aR,8aS)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline
CID 87915564
1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride
CID 21122034
(1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 170521908
4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene
CID 57486329
(1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 87827418
(1S,5R)-N-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 87150791
3-(8-azabicyclo[3.2.1]oct-2-en-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 168995048

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene?
The IUPAC name of (1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene (CID 10889890) is (1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene.
What is the SMILES notation for (1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene?
The canonical SMILES for (1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene is Clc1ncc(C2=CCC[C@@H]3CC[C@H]2N3)cn1.
What is the InChIKey of (1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene?
The InChIKey is AQYREZCQXRYHLC-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H14ClN3/c13-12-14-6-8(7-15-12)10-3-1-2-9-4-5-11(10)16-9/h3,6-7,9,11,16H,1-2,4-5H2/t9-,11-/m1/s1.
What are the key properties of (1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene?
(1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene has a molecular weight of 235.72 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-2-(2-chloropyrimidin-5-yl)-9-azabicyclo[4.2.1]non-2-ene is sourced from PubChem (CID 10889890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).