5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile

C13H12ClN3 — CID 87915307

IUPAC5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile
SMILESN#Cc1cc(C2=C[C@H]3NC[C@H]3CC2)cnc1Cl
InChIInChI=1S/C13H12ClN3/c14-13-10(5-15)3-11(7-17-13)8-1-2-9-6-16-12(9)4-8/h3-4,7,9,12,16H,1-2,6H2/t9-,12-/m1/s1
InChIKeyAOLFNAZEQOJCSJ-BXKDBHETSA-N
MW245.71 g/mol
LogP2.37
Rot. Bonds1

About 5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile

5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile (PubChem CID 87915307) has the molecular formula C13H12ClN3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile
PubChem CID87915307
Molecular FormulaC13H12ClN3
Molecular Weight245.71 g/mol
Exact Mass245.07
IUPAC Name5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile
SMILESN#Cc1cc(C2=C[C@H]3NC[C@H]3CC2)cnc1Cl
InChIInChI=1S/C13H12ClN3/c14-13-10(5-15)3-11(7-17-13)8-1-2-9-6-16-12(9)4-8/h3-4,7,9,12,16H,1-2,6H2/t9-,12-/m1/s1
InChIKeyAOLFNAZEQOJCSJ-BXKDBHETSA-N
XLogP2.37
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.37
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

5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile
CID 87915196
5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile
CID 87914946
5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile
CID 87915138
2-chloro-5-(3,4,5-trichlorophenyl)pyridine-3-carbonitrile
CID 118994258
2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carbonitrile
CID 20517022
2-chloro-5-(2,5-dichlorophenyl)pyridine-3-carbonitrile
CID 133094822
5-(6-amino-3-pyridinyl)-2-chloropyridine-3-carbonitrile
CID 171351160
2-chloro-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile
CID 82120608
(4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline
CID 87915184
(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene
CID 87915461
2-chloro-5-(4-ethoxyphenyl)pyridine-3-carbonitrile
CID 72711592
2-chloro-5-(2-chloro-6-fluorophenyl)pyridine-3-carbonitrile
CID 82122908

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile?
The IUPAC name of 5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile (CID 87915307) is 5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile.
What is the SMILES notation for 5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile?
The canonical SMILES for 5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile is N#Cc1cc(C2=C[C@H]3NC[C@H]3CC2)cnc1Cl.
What is the InChIKey of 5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile?
The InChIKey is AOLFNAZEQOJCSJ-BXKDBHETSA-N. The full InChI is InChI=1S/C13H12ClN3/c14-13-10(5-15)3-11(7-17-13)8-1-2-9-6-16-12(9)4-8/h3-4,7,9,12,16H,1-2,6H2/t9-,12-/m1/s1.
What are the key properties of 5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile?
5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile has a molecular weight of 245.71 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile is sourced from PubChem (CID 87915307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).