3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile

C14H15ClN2O2 — CID 56786370

IUPAC3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCC2(CC1)OCCO2
InChIInChI=1S/C14H15ClN2O2/c15-12-3-1-2-11(10-16)13(12)17-6-4-14(5-7-17)18-8-9-19-14/h1-3H,4-9H2
InChIKeyNGYLJFCONMTIJS-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.55
Rot. Bonds1

About 3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile

3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile (PubChem CID 56786370) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
PubChem CID56786370
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCC2(CC1)OCCO2
InChIInChI=1S/C14H15ClN2O2/c15-12-3-1-2-11(10-16)13(12)17-6-4-14(5-7-17)18-8-9-19-14/h1-3H,4-9H2
InChIKeyNGYLJFCONMTIJS-UHFFFAOYSA-N
XLogP2.55
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
The IUPAC name of 3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile (CID 56786370) is 3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile.
What is the SMILES notation for 3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
The canonical SMILES for 3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile is N#Cc1cccc(Cl)c1N1CCC2(CC1)OCCO2.
What is the InChIKey of 3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
The InChIKey is NGYLJFCONMTIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c15-12-3-1-2-11(10-16)13(12)17-6-4-14(5-7-17)18-8-9-19-14/h1-3H,4-9H2.
What are the key properties of 3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile has a molecular weight of 278.74 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzonitrile is sourced from PubChem (CID 56786370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).