4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile

C15H13ClN2O2 — CID 60703133

IUPAC4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile
SMILESN#Cc1ccc(Cl)cc1N1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C15H13ClN2O2/c16-11-4-3-10(9-17)12(7-11)18-13(19)8-15(14(18)20)5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyJDBHEPRLHLEZFJ-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.04
Rot. Bonds1

About 4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile

4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile (PubChem CID 60703133) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile
PubChem CID60703133
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile
SMILESN#Cc1ccc(Cl)cc1N1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C15H13ClN2O2/c16-11-4-3-10(9-17)12(7-11)18-13(19)8-15(14(18)20)5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyJDBHEPRLHLEZFJ-UHFFFAOYSA-N
XLogP3.04
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile?
The IUPAC name of 4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile (CID 60703133) is 4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile.
What is the SMILES notation for 4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile?
The canonical SMILES for 4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile is N#Cc1ccc(Cl)cc1N1C(=O)CC2(CCCC2)C1=O.
What is the InChIKey of 4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile?
The InChIKey is JDBHEPRLHLEZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c16-11-4-3-10(9-17)12(7-11)18-13(19)8-15(14(18)20)5-1-2-6-15/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile?
4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile has a molecular weight of 288.73 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile is sourced from PubChem (CID 60703133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).