3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile

C14H17ClN2O — CID 55181212

IUPAC3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile
SMILESCCOC1CCCN(c2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C14H17ClN2O/c1-2-18-12-4-3-7-17(10-12)14-6-5-11(9-16)8-13(14)15/h5-6,8,12H,2-4,7,10H2,1H3
InChIKeyVYRFDDIMIRMXNV-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.22
Rot. Bonds3

About 3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile

3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile (PubChem CID 55181212) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile
PubChem CID55181212
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile
SMILESCCOC1CCCN(c2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C14H17ClN2O/c1-2-18-12-4-3-7-17(10-12)14-6-5-11(9-16)8-13(14)15/h5-6,8,12H,2-4,7,10H2,1H3
InChIKeyVYRFDDIMIRMXNV-UHFFFAOYSA-N
XLogP3.22
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile (CID 55181212) is 3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile is CCOC1CCCN(c2ccc(C#N)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile?
The InChIKey is VYRFDDIMIRMXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-2-18-12-4-3-7-17(10-12)14-6-5-11(9-16)8-13(14)15/h5-6,8,12H,2-4,7,10H2,1H3.
What are the key properties of 3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile?
3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile has a molecular weight of 264.76 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-ethoxypiperidin-1-yl)benzonitrile is sourced from PubChem (CID 55181212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).