2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile

C13H18N4O — CID 823176

IUPAC2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile
SMILESCC12CN(CC#N)CC(C)(CN(CC#N)C1)C2=O
InChIInChI=1S/C13H18N4O/c1-12-7-16(5-3-14)9-13(2,11(12)18)10-17(8-12)6-4-15/h5-10H2,1-2H3
InChIKeyZOYVCEXSZKWFFE-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.25
Rot. Bonds2

About 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile

2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile (PubChem CID 823176) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile
PubChem CID823176
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile
SMILESCC12CN(CC#N)CC(C)(CN(CC#N)C1)C2=O
InChIInChI=1S/C13H18N4O/c1-12-7-16(5-3-14)9-13(2,11(12)18)10-17(8-12)6-4-15/h5-10H2,1-2H3
InChIKeyZOYVCEXSZKWFFE-UHFFFAOYSA-N
XLogP0.25
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,7-Diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 580199
1,5-Dimethyl-3,7-diazabicyclo(3.3.1)nonan-9-one
CID 768164
1,5-Dimethyl-3,7-di(prop-2-yn-1-yl)-3,7-diazabicyclo-[3.3.1]nonan-9-one
CID 145994979
3,7-Dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 546959
3,7-Di(t-butyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 768162
1,3,5,7-Tetramethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 14942463
3,7-Diisopropyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 10704378
2,2'-(1-Ethyl-5-methyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-diyl)diacetonitrile
CID 17590281
2-[7-(Cyanomethyl)-1,5-diethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-YL]acetonitrile
CID 20103819
3,7-Dibutyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 10562799
3,7-Dipropyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 16045512
3-Ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 20458412

Frequently Asked Questions

What is the IUPAC name of 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile?
The IUPAC name of 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile (CID 823176) is 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile.
What is the SMILES notation for 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile?
The canonical SMILES for 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile is CC12CN(CC#N)CC(C)(CN(CC#N)C1)C2=O.
What is the InChIKey of 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile?
The InChIKey is ZOYVCEXSZKWFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-12-7-16(5-3-14)9-13(2,11(12)18)10-17(8-12)6-4-15/h5-10H2,1-2H3.
What are the key properties of 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile?
2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile has a molecular weight of 246.31 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetonitrile is sourced from PubChem (CID 823176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).