4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile

C21H30N2O — CID 171356870

IUPAC4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile
SMILESN#Cc1ccc(CCCCCCCCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H30N2O/c22-18-20-14-12-19(13-15-20)10-6-3-1-2-4-7-11-21(24)23-16-8-5-9-17-23/h12-15H,1-11,16-17H2
InChIKeyTYKMQMNSUNBKCG-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.84
Rot. Bonds9

About 4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile

4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile (PubChem CID 171356870) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile.

Molecular Properties

Compound Name4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile
PubChem CID171356870
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile
SMILESN#Cc1ccc(CCCCCCCCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H30N2O/c22-18-20-14-12-19(13-15-20)10-6-3-1-2-4-7-11-21(24)23-16-8-5-9-17-23/h12-15H,1-11,16-17H2
InChIKeyTYKMQMNSUNBKCG-UHFFFAOYSA-N
XLogP4.84
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile?
The IUPAC name of 4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile (CID 171356870) is 4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile.
What is the SMILES notation for 4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile?
The canonical SMILES for 4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile is N#Cc1ccc(CCCCCCCCC(=O)N2CCCCC2)cc1.
What is the InChIKey of 4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile?
The InChIKey is TYKMQMNSUNBKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c22-18-20-14-12-19(13-15-20)10-6-3-1-2-4-7-11-21(24)23-16-8-5-9-17-23/h12-15H,1-11,16-17H2.
What are the key properties of 4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile?
4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile has a molecular weight of 326.48 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-oxo-9-piperidin-1-ylnonyl)benzonitrile is sourced from PubChem (CID 171356870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).