3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile

C9H8N2O — CID 13157363

IUPAC3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)CCC2
InChIInChI=1S/C9H8N2O/c10-4-8-7-3-1-2-6(7)5-11-9(8)12/h5H,1-3H2,(H,11,12)
InChIKeyNJOAFTZTUXUNGW-UHFFFAOYSA-N
MW160.18 g/mol
LogP0.74
Rot. Bonds

About 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile

3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile (PubChem CID 13157363) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile
PubChem CID13157363
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)CCC2
InChIInChI=1S/C9H8N2O/c10-4-8-7-3-1-2-6(7)5-11-9(8)12/h5H,1-3H2,(H,11,12)
InChIKeyNJOAFTZTUXUNGW-UHFFFAOYSA-N
XLogP0.74
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile?
The IUPAC name of 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile (CID 13157363) is 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile.
What is the SMILES notation for 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile?
The canonical SMILES for 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile is N#Cc1c2c(c[nH]c1=O)CCC2.
What is the InChIKey of 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile?
The InChIKey is NJOAFTZTUXUNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c10-4-8-7-3-1-2-6(7)5-11-9(8)12/h5H,1-3H2,(H,11,12).
What are the key properties of 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile?
3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile has a molecular weight of 160.18 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile is sourced from PubChem (CID 13157363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).