2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile

C17H18N2O2 — CID 43235115

IUPAC2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile
SMILESN#Cc1ccccc1N1C(=O)CC2(CCCCC2)CC1=O
InChIInChI=1S/C17H18N2O2/c18-12-13-6-2-3-7-14(13)19-15(20)10-17(11-16(19)21)8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-11H2
InChIKeyVGUNYUWDTSIEGK-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.16
Rot. Bonds1

About 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile

2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile (PubChem CID 43235115) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile.

Molecular Properties

Compound Name2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile
PubChem CID43235115
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile
SMILESN#Cc1ccccc1N1C(=O)CC2(CCCCC2)CC1=O
InChIInChI=1S/C17H18N2O2/c18-12-13-6-2-3-7-14(13)19-15(20)10-17(11-16(19)21)8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-11H2
InChIKeyVGUNYUWDTSIEGK-UHFFFAOYSA-N
XLogP3.16
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.16
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 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile?
The IUPAC name of 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile (CID 43235115) is 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile.
What is the SMILES notation for 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile?
The canonical SMILES for 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile is N#Cc1ccccc1N1C(=O)CC2(CCCCC2)CC1=O.
What is the InChIKey of 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile?
The InChIKey is VGUNYUWDTSIEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c18-12-13-6-2-3-7-14(13)19-15(20)10-17(11-16(19)21)8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-11H2.
What are the key properties of 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile?
2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)benzonitrile is sourced from PubChem (CID 43235115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).