3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile

C15H15ClN4 — CID 133448430

IUPAC3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C15H15ClN4/c16-13-5-1-3-11(9-17)14(13)20-8-2-4-12(10-20)15-18-6-7-19-15/h1,3,5-7,12H,2,4,8,10H2,(H,18,19)
InChIKeyWHFOUVWOYFOPHA-UHFFFAOYSA-N
MW286.77 g/mol
LogP3.32
Rot. Bonds2

About 3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile

3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile (PubChem CID 133448430) has the molecular formula C15H15ClN4 and a molecular weight of 286.77 g/mol. Its IUPAC name is 3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile
PubChem CID133448430
Molecular FormulaC15H15ClN4
Molecular Weight286.77 g/mol
Exact Mass286.10
IUPAC Name3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C15H15ClN4/c16-13-5-1-3-11(9-17)14(13)20-8-2-4-12(10-20)15-18-6-7-19-15/h1,3,5-7,12H,2,4,8,10H2,(H,18,19)
InChIKeyWHFOUVWOYFOPHA-UHFFFAOYSA-N
XLogP3.32
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile (CID 133448430) is 3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile is N#Cc1cccc(Cl)c1N1CCCC(c2ncc[nH]2)C1.
What is the InChIKey of 3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile?
The InChIKey is WHFOUVWOYFOPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4/c16-13-5-1-3-11(9-17)14(13)20-8-2-4-12(10-20)15-18-6-7-19-15/h1,3,5-7,12H,2,4,8,10H2,(H,18,19).
What are the key properties of 3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile?
3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile has a molecular weight of 286.77 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133448430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).