3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile

C14H15IN2O — CID 118978626

IUPAC3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile
SMILESCC(=O)N1CCC(c2cc(C#N)ccc2I)CC1
InChIInChI=1S/C14H15IN2O/c1-10(18)17-6-4-12(5-7-17)13-8-11(9-16)2-3-14(13)15/h2-3,8,12H,4-7H2,1H3
InChIKeyMFTIYQQIFSDGES-UHFFFAOYSA-N
MW354.19 g/mol
LogP2.89
Rot. Bonds1

About 3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile

3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile (PubChem CID 118978626) has the molecular formula C14H15IN2O and a molecular weight of 354.19 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile
PubChem CID118978626
Molecular FormulaC14H15IN2O
Molecular Weight354.19 g/mol
Exact Mass354.02
IUPAC Name3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile
SMILESCC(=O)N1CCC(c2cc(C#N)ccc2I)CC1
InChIInChI=1S/C14H15IN2O/c1-10(18)17-6-4-12(5-7-17)13-8-11(9-16)2-3-14(13)15/h2-3,8,12H,4-7H2,1H3
InChIKeyMFTIYQQIFSDGES-UHFFFAOYSA-N
XLogP2.89
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile?
The IUPAC name of 3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile (CID 118978626) is 3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile is CC(=O)N1CCC(c2cc(C#N)ccc2I)CC1.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile?
The InChIKey is MFTIYQQIFSDGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O/c1-10(18)17-6-4-12(5-7-17)13-8-11(9-16)2-3-14(13)15/h2-3,8,12H,4-7H2,1H3.
What are the key properties of 3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile?
3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile has a molecular weight of 354.19 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile is sourced from PubChem (CID 118978626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).