5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile

C12H10ClN3 — CID 87914946

IUPAC5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile
SMILESN#Cc1cc(C2=C[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIInChI=1S/C12H10ClN3/c13-12-8(4-14)2-9(5-16-12)7-1-10-6-15-11(10)3-7/h1-2,5,10-11,15H,3,6H2/t10-,11-/m1/s1
InChIKeyLPZRRSITAUDVDE-GHMZBOCLSA-N
MW231.69 g/mol
LogP1.98
Rot. Bonds1

About 5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile

5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile (PubChem CID 87914946) has the molecular formula C12H10ClN3 and a molecular weight of 231.69 g/mol. Its IUPAC name is 5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile
PubChem CID87914946
Molecular FormulaC12H10ClN3
Molecular Weight231.69 g/mol
Exact Mass231.06
IUPAC Name5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile
SMILESN#Cc1cc(C2=C[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIInChI=1S/C12H10ClN3/c13-12-8(4-14)2-9(5-16-12)7-1-10-6-15-11(10)3-7/h1-2,5,10-11,15H,3,6H2/t10-,11-/m1/s1
InChIKeyLPZRRSITAUDVDE-GHMZBOCLSA-N
XLogP1.98
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.69
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Homoepibatidine
CID 44327552
5-(6-Chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-4-ene
CID 4694339
2-(5-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 22468080
2-Chloro-5-phenylnicotinonitrile
CID 2764043
(6S)-2-(6-chloropyridin-3-yl)-9-azabicyclo[4.2.1]non-2-ene
CID 44266835
2-(6-Chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride
CID 57392207
7-(5-Chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 71451813
5-[(1S,5R)-3-azabicyclo[3.3.1]non-6-en-7-yl]pyridine-3-carbonitrile
CID 71453630
5-[(1R,5S)-3-azabicyclo[3.3.1]non-6-en-7-yl]pyridine-3-carbonitrile
CID 71459035
5-(3-Azabicyclo[3.3.1]non-6-en-7-yl)pyridine-3-carbonitrile
CID 71460832
(1S,6S)-2-(6-Chloropyridin-3-yl)-9-azabicyclo[4.2.1]non-2-ene
CID 6604855
2-(6-Chloro-pyridin-3-yl)-8-aza-bicyclo[3.2.1]octane
CID 44395349

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile?
The IUPAC name of 5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile (CID 87914946) is 5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile.
What is the SMILES notation for 5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile?
The canonical SMILES for 5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile is N#Cc1cc(C2=C[C@@H]3CN[C@@H]3C2)cnc1Cl.
What is the InChIKey of 5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile?
The InChIKey is LPZRRSITAUDVDE-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H10ClN3/c13-12-8(4-14)2-9(5-16-12)7-1-10-6-15-11(10)3-7/h1-2,5,10-11,15H,3,6H2/t10-,11-/m1/s1.
What are the key properties of 5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile?
5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile has a molecular weight of 231.69 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile is sourced from PubChem (CID 87914946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).