4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile

C15H17ClN2O2 — CID 56793477

IUPAC4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(Cl)cc1N1CCCC(C2OCCO2)C1
InChIInChI=1S/C15H17ClN2O2/c16-13-4-3-11(9-17)14(8-13)18-5-1-2-12(10-18)15-19-6-7-20-15/h3-4,8,12,15H,1-2,5-7,10H2
InChIKeyXXTFNJISHPZYEY-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.80
Rot. Bonds2

About 4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile

4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile (PubChem CID 56793477) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile
PubChem CID56793477
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(Cl)cc1N1CCCC(C2OCCO2)C1
InChIInChI=1S/C15H17ClN2O2/c16-13-4-3-11(9-17)14(8-13)18-5-1-2-12(10-18)15-19-6-7-20-15/h3-4,8,12,15H,1-2,5-7,10H2
InChIKeyXXTFNJISHPZYEY-UHFFFAOYSA-N
XLogP2.80
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Chloro-2-[4-(oxan-4-yloxy)piperidin-1-yl]benzonitrile
CID 72128386
2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile
CID 52864145
2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile
CID 52864146
2-[3-(1,3-Dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile
CID 53613149
8-(3-Chloro-2-methylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 146485394
4-Chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile
CID 43681629
Methyl 2-[1-(5-chloro-2-cyanophenyl)piperidin-4-yl]acetate
CID 49759646
5-Chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
CID 53565167
2-Chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile
CID 55226648
4-Chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile
CID 55226840
3-Chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
CID 56786370
4-Chloro-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile
CID 56793475

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile (CID 56793477) is 4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile is N#Cc1ccc(Cl)cc1N1CCCC(C2OCCO2)C1.
What is the InChIKey of 4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile?
The InChIKey is XXTFNJISHPZYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c16-13-4-3-11(9-17)14(8-13)18-5-1-2-12(10-18)15-19-6-7-20-15/h3-4,8,12,15H,1-2,5-7,10H2.
What are the key properties of 4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile?
4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile has a molecular weight of 292.77 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 56793477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).