1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile

C13H16N2O — CID 661524

IUPAC1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile
SMILESCC(C)Cc1[nH]c(=O)c(C#N)c2c1CCC2
InChIInChI=1S/C13H16N2O/c1-8(2)6-12-10-5-3-4-9(10)11(7-14)13(16)15-12/h8H,3-6H2,1-2H3,(H,15,16)
InChIKeyQOUMCRXJXXVERM-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.93
Rot. Bonds2

About 1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile

1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile (PubChem CID 661524) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile
PubChem CID661524
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile
SMILESCC(C)Cc1[nH]c(=O)c(C#N)c2c1CCC2
InChIInChI=1S/C13H16N2O/c1-8(2)6-12-10-5-3-4-9(10)11(7-14)13(16)15-12/h8H,3-6H2,1-2H3,(H,15,16)
InChIKeyQOUMCRXJXXVERM-UHFFFAOYSA-N
XLogP1.93
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile?
The IUPAC name of 1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile (CID 661524) is 1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile?
The canonical SMILES for 1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile is CC(C)Cc1[nH]c(=O)c(C#N)c2c1CCC2.
What is the InChIKey of 1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile?
The InChIKey is QOUMCRXJXXVERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-8(2)6-12-10-5-3-4-9(10)11(7-14)13(16)15-12/h8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile?
1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile is sourced from PubChem (CID 661524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).