4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile

C15H14N2O2 — CID 103551851

IUPAC4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)C3CCC(C3)C2=O)cc1
InChIInChI=1S/C15H14N2O2/c16-8-10-1-3-11(4-2-10)9-17-14(18)12-5-6-13(7-12)15(17)19/h1-4,12-13H,5-7,9H2
InChIKeyHTJPGWMODCTEOO-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.84
Rot. Bonds2

About 4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile

4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile (PubChem CID 103551851) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile
PubChem CID103551851
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)C3CCC(C3)C2=O)cc1
InChIInChI=1S/C15H14N2O2/c16-8-10-1-3-11(4-2-10)9-17-14(18)12-5-6-13(7-12)15(17)19/h1-4,12-13H,5-7,9H2
InChIKeyHTJPGWMODCTEOO-UHFFFAOYSA-N
XLogP1.84
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile
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4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile
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4-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile (CID 103551851) is 4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile is N#Cc1ccc(CN2C(=O)C3CCC(C3)C2=O)cc1.
What is the InChIKey of 4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile?
The InChIKey is HTJPGWMODCTEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c16-8-10-1-3-11(4-2-10)9-17-14(18)12-5-6-13(7-12)15(17)19/h1-4,12-13H,5-7,9H2.
What are the key properties of 4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile?
4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile has a molecular weight of 254.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile is sourced from PubChem (CID 103551851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).