6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile

C13H14ClN3 — CID 164890084

IUPAC6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile
SMILESN#Cc1c(N)ccc(/C=C2/CCCNC2)c1Cl
InChIInChI=1S/C13H14ClN3/c14-13-10(3-4-12(16)11(13)7-15)6-9-2-1-5-17-8-9/h3-4,6,17H,1-2,5,8,16H2/b9-6-
InChIKeyYOLYWAXWUJIFMT-TWGQIWQCSA-N
MW247.73 g/mol
LogP2.56
Rot. Bonds1

About 6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile

6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile (PubChem CID 164890084) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile.

Molecular Properties

Compound Name6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile
PubChem CID164890084
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile
SMILESN#Cc1c(N)ccc(/C=C2/CCCNC2)c1Cl
InChIInChI=1S/C13H14ClN3/c14-13-10(3-4-12(16)11(13)7-15)6-9-2-1-5-17-8-9/h3-4,6,17H,1-2,5,8,16H2/b9-6-
InChIKeyYOLYWAXWUJIFMT-TWGQIWQCSA-N
XLogP2.56
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile?
The IUPAC name of 6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile (CID 164890084) is 6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile.
What is the SMILES notation for 6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile?
The canonical SMILES for 6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile is N#Cc1c(N)ccc(/C=C2/CCCNC2)c1Cl.
What is the InChIKey of 6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile?
The InChIKey is YOLYWAXWUJIFMT-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H14ClN3/c14-13-10(3-4-12(16)11(13)7-15)6-9-2-1-5-17-8-9/h3-4,6,17H,1-2,5,8,16H2/b9-6-.
What are the key properties of 6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile?
6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile has a molecular weight of 247.73 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-chloro-3-[(Z)-piperidin-3-ylidenemethyl]benzonitrile is sourced from PubChem (CID 164890084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).