5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile

C12H10BrN3 — CID 87915553

IUPAC5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile
SMILESN#Cc1cc(C2=CC[C@@H]3CN[C@H]23)cnc1Br
InChIInChI=1S/C12H10BrN3/c13-12-8(4-14)3-9(6-16-12)10-2-1-7-5-15-11(7)10/h2-3,6-7,11,15H,1,5H2/t7-,11+/m1/s1
InChIKeyNLCCZTBTLSQMDC-HQJQHLMTSA-N
MW276.14 g/mol
LogP2.09
Rot. Bonds1

About 5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile

5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile (PubChem CID 87915553) has the molecular formula C12H10BrN3 and a molecular weight of 276.14 g/mol. Its IUPAC name is 5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile
PubChem CID87915553
Molecular FormulaC12H10BrN3
Molecular Weight276.14 g/mol
Exact Mass275.01
IUPAC Name5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile
SMILESN#Cc1cc(C2=CC[C@@H]3CN[C@H]23)cnc1Br
InChIInChI=1S/C12H10BrN3/c13-12-8(4-14)3-9(6-16-12)10-2-1-7-5-15-11(7)10/h2-3,6-7,11,15H,1,5H2/t7-,11+/m1/s1
InChIKeyNLCCZTBTLSQMDC-HQJQHLMTSA-N
XLogP2.09
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 52.09
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-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile
CID 87915253
5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile
CID 87915138
5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile
CID 87915196
5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile
CID 87915307
5-[(1S,5S)-3-azabicyclo[3.2.0]hept-6-en-6-yl]-2-methylpyridine-3-carbonitrile
CID 87915123
2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid)
CID 23634912
5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile
CID 87914946
5-bromo-2-(cyclopropylamino)pyridine-3-carbonitrile
CID 76848506
5-bromo-2-(cyclopentylamino)pyridine-3-carbonitrile
CID 76848500
4,6-dibromopyridine-3-carbonitrile
CID 118846664
5-bromo-2-(pyrrolidin-3-ylamino)pyridine-3-carbonitrile
CID 76848539
2-bromo-6-methylpyridine-3,5-dicarbonitrile
CID 12535770

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile?
The IUPAC name of 5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile (CID 87915553) is 5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile?
The canonical SMILES for 5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile is N#Cc1cc(C2=CC[C@@H]3CN[C@H]23)cnc1Br.
What is the InChIKey of 5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile?
The InChIKey is NLCCZTBTLSQMDC-HQJQHLMTSA-N. The full InChI is InChI=1S/C12H10BrN3/c13-12-8(4-14)3-9(6-16-12)10-2-1-7-5-15-11(7)10/h2-3,6-7,11,15H,1,5H2/t7-,11+/m1/s1.
What are the key properties of 5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile?
5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile has a molecular weight of 276.14 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile is sourced from PubChem (CID 87915553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).