4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile

C15H17ClN2O2 — CID 43681629

IUPAC4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1CCC2(CC1)OCCO2
InChIInChI=1S/C15H17ClN2O2/c16-12-2-1-11(10-17)14(9-12)18-13-3-5-15(6-4-13)19-7-8-20-15/h1-2,9,13,18H,3-8H2
InChIKeyORDXIJILOSKPPY-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.31
Rot. Bonds2

About 4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile

4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile (PubChem CID 43681629) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile
PubChem CID43681629
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1CCC2(CC1)OCCO2
InChIInChI=1S/C15H17ClN2O2/c16-12-2-1-11(10-17)14(9-12)18-13-3-5-15(6-4-13)19-7-8-20-15/h1-2,9,13,18H,3-8H2
InChIKeyORDXIJILOSKPPY-UHFFFAOYSA-N
XLogP3.31
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile (CID 43681629) is 4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile is N#Cc1ccc(Cl)cc1NC1CCC2(CC1)OCCO2.
What is the InChIKey of 4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile?
The InChIKey is ORDXIJILOSKPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c16-12-2-1-11(10-17)14(9-12)18-13-3-5-15(6-4-13)19-7-8-20-15/h1-2,9,13,18H,3-8H2.
What are the key properties of 4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile?
4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile has a molecular weight of 292.77 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzonitrile is sourced from PubChem (CID 43681629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).