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

C12H10ClN3 — CID 87915196

IUPAC5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile
SMILESN#Cc1cc(C2=C[C@@H]3NC[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/h2-3,5,10-11,15H,1,6H2/t10-,11-/m0/s1
InChIKeyUNCUPCHZTQWNFV-QWRGUYRKSA-N
MW231.69 g/mol
LogP1.98
Rot. Bonds1

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

5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile (PubChem CID 87915196) has the molecular formula C12H10ClN3 and a molecular weight of 231.69 g/mol. Its IUPAC name is 5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile
PubChem CID87915196
Molecular FormulaC12H10ClN3
Molecular Weight231.69 g/mol
Exact Mass231.06
IUPAC Name5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile
SMILESN#Cc1cc(C2=C[C@@H]3NC[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/h2-3,5,10-11,15H,1,6H2/t10-,11-/m0/s1
InChIKeyUNCUPCHZTQWNFV-QWRGUYRKSA-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

5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile
CID 87915307
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
(1S,5S)-3-(5-ethynyl-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene
CID 87915498
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
(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene
CID 87915461
5-(6-amino-3-pyridinyl)-2-chloropyridine-3-carbonitrile
CID 171351160
2-chloro-5-(2,5-dichlorophenyl)pyridine-3-carbonitrile
CID 133094822
2-chloro-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile
CID 82120608
2-chloro-5-(2-chloro-6-fluorophenyl)pyridine-3-carbonitrile
CID 82122908
2-chloro-5-(4-ethoxyphenyl)pyridine-3-carbonitrile
CID 72711592

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile?
The IUPAC name of 5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile (CID 87915196) is 5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile.
What is the SMILES notation for 5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile?
The canonical SMILES for 5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile is N#Cc1cc(C2=C[C@@H]3NC[C@@H]3C2)cnc1Cl.
What is the InChIKey of 5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile?
The InChIKey is UNCUPCHZTQWNFV-QWRGUYRKSA-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/h2-3,5,10-11,15H,1,6H2/t10-,11-/m0/s1.
What are the key properties of 5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile?
5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-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-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile is sourced from PubChem (CID 87915196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).