5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile

C15H19ClN2O — CID 62494419

IUPAC5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile
SMILESCCCOC1CCCN(c2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C15H19ClN2O/c1-2-8-19-14-4-3-7-18(11-14)15-6-5-13(16)9-12(15)10-17/h5-6,9,14H,2-4,7-8,11H2,1H3
InChIKeyDVXHVTYCJMQVSU-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.61
Rot. Bonds4

About 5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile

5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile (PubChem CID 62494419) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile
PubChem CID62494419
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile
SMILESCCCOC1CCCN(c2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C15H19ClN2O/c1-2-8-19-14-4-3-7-18(11-14)15-6-5-13(16)9-12(15)10-17/h5-6,9,14H,2-4,7-8,11H2,1H3
InChIKeyDVXHVTYCJMQVSU-UHFFFAOYSA-N
XLogP3.61
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile?
The IUPAC name of 5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile (CID 62494419) is 5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile is CCCOC1CCCN(c2ccc(Cl)cc2C#N)C1.
What is the InChIKey of 5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile?
The InChIKey is DVXHVTYCJMQVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-2-8-19-14-4-3-7-18(11-14)15-6-5-13(16)9-12(15)10-17/h5-6,9,14H,2-4,7-8,11H2,1H3.
What are the key properties of 5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile?
5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile has a molecular weight of 278.78 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-propoxypiperidin-1-yl)benzonitrile is sourced from PubChem (CID 62494419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).