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

C13H13N3 — CID 87915123

IUPAC5-[(1S,5S)-3-azabicyclo[3.2.0]hept-6-en-6-yl]-2-methylpyridine-3-carbonitrile
SMILESCc1ncc(C2=C[C@@H]3CNC[C@H]23)cc1C#N
InChIInChI=1S/C13H13N3/c1-8-9(4-14)2-10(6-16-8)12-3-11-5-15-7-13(11)12/h2-3,6,11,13,15H,5,7H2,1H3/t11-,13+/m1/s1
InChIKeyBQPQGUGBOJBHEB-YPMHNXCESA-N
MW211.27 g/mol
LogP1.49
Rot. Bonds1

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

5-[(1S,5S)-3-azabicyclo[3.2.0]hept-6-en-6-yl]-2-methylpyridine-3-carbonitrile (PubChem CID 87915123) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 5-[(1S,5S)-3-azabicyclo[3.2.0]hept-6-en-6-yl]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(1S,5S)-3-azabicyclo[3.2.0]hept-6-en-6-yl]-2-methylpyridine-3-carbonitrile
PubChem CID87915123
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name5-[(1S,5S)-3-azabicyclo[3.2.0]hept-6-en-6-yl]-2-methylpyridine-3-carbonitrile
SMILESCc1ncc(C2=C[C@@H]3CNC[C@H]23)cc1C#N
InChIInChI=1S/C13H13N3/c1-8-9(4-14)2-10(6-16-8)12-3-11-5-15-7-13(11)12/h2-3,6,11,13,15H,5,7H2,1H3/t11-,13+/m1/s1
InChIKeyBQPQGUGBOJBHEB-YPMHNXCESA-N
XLogP1.49
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5S)-3-azabicyclo[3.2.0]hept-6-en-6-yl]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 5-[(1S,5S)-3-azabicyclo[3.2.0]hept-6-en-6-yl]-2-methylpyridine-3-carbonitrile (CID 87915123) is 5-[(1S,5S)-3-azabicyclo[3.2.0]hept-6-en-6-yl]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(1S,5S)-3-azabicyclo[3.2.0]hept-6-en-6-yl]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(1S,5S)-3-azabicyclo[3.2.0]hept-6-en-6-yl]-2-methylpyridine-3-carbonitrile is Cc1ncc(C2=C[C@@H]3CNC[C@H]23)cc1C#N.
What is the InChIKey of 5-[(1S,5S)-3-azabicyclo[3.2.0]hept-6-en-6-yl]-2-methylpyridine-3-carbonitrile?
The InChIKey is BQPQGUGBOJBHEB-YPMHNXCESA-N. The full InChI is InChI=1S/C13H13N3/c1-8-9(4-14)2-10(6-16-8)12-3-11-5-15-7-13(11)12/h2-3,6,11,13,15H,5,7H2,1H3/t11-,13+/m1/s1.
What are the key properties of 5-[(1S,5S)-3-azabicyclo[3.2.0]hept-6-en-6-yl]-2-methylpyridine-3-carbonitrile?
5-[(1S,5S)-3-azabicyclo[3.2.0]hept-6-en-6-yl]-2-methylpyridine-3-carbonitrile has a molecular weight of 211.27 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5S)-3-azabicyclo[3.2.0]hept-6-en-6-yl]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 87915123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).