1-butanoylpiperidine-4-carbonitrile

C10H16N2O — CID 39237347

IUPAC1-butanoylpiperidine-4-carbonitrile
SMILESCCCC(=O)N1CCC(C#N)CC1
InChIInChI=1S/C10H16N2O/c1-2-3-10(13)12-6-4-9(8-11)5-7-12/h9H,2-7H2,1H3
InChIKeyVGRMUYLJHWNMKR-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.55
Rot. Bonds2

About 1-butanoylpiperidine-4-carbonitrile

1-butanoylpiperidine-4-carbonitrile (PubChem CID 39237347) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-butanoylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-butanoylpiperidine-4-carbonitrile
PubChem CID39237347
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-butanoylpiperidine-4-carbonitrile
SMILESCCCC(=O)N1CCC(C#N)CC1
InChIInChI=1S/C10H16N2O/c1-2-3-10(13)12-6-4-9(8-11)5-7-12/h9H,2-7H2,1H3
InChIKeyVGRMUYLJHWNMKR-UHFFFAOYSA-N
XLogP1.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butanoylpiperidine-4-carbonitrile?
The IUPAC name of 1-butanoylpiperidine-4-carbonitrile (CID 39237347) is 1-butanoylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-butanoylpiperidine-4-carbonitrile?
The canonical SMILES for 1-butanoylpiperidine-4-carbonitrile is CCCC(=O)N1CCC(C#N)CC1.
What is the InChIKey of 1-butanoylpiperidine-4-carbonitrile?
The InChIKey is VGRMUYLJHWNMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-3-10(13)12-6-4-9(8-11)5-7-12/h9H,2-7H2,1H3.
What are the key properties of 1-butanoylpiperidine-4-carbonitrile?
1-butanoylpiperidine-4-carbonitrile has a molecular weight of 180.25 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoylpiperidine-4-carbonitrile is sourced from PubChem (CID 39237347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).