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

C13H20N4O+2 — CID 6947264

IUPAC2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazoniabicyclo[3.3.1]nonan-3-yl]acetonitrile
SMILESCC12C[NH+](CC#N)CC(C)(C[NH+](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/p+2
InChIKeyZOYVCEXSZKWFFE-UHFFFAOYSA-P
MW248.33 g/mol
LogP-2.59
Rot. Bonds2

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

2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazoniabicyclo[3.3.1]nonan-3-yl]acetonitrile (PubChem CID 6947264) has the molecular formula C13H20N4O+2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazoniabicyclo[3.3.1]nonan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazoniabicyclo[3.3.1]nonan-3-yl]acetonitrile
PubChem CID6947264
Molecular FormulaC13H20N4O+2
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazoniabicyclo[3.3.1]nonan-3-yl]acetonitrile
SMILESCC12C[NH+](CC#N)CC(C)(C[NH+](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/p+2
InChIKeyZOYVCEXSZKWFFE-UHFFFAOYSA-P
XLogP-2.59
TPSA73.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 5-2.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5-Dimethyl-3,7-diazabicyclo(3.3.1)nonan-9-one
CID 768164
3,7-Diazabicyclo(3.3.1)nonan-9-one, 1,5-dimethyl-, dihydrochloride
CID 3075225
2-[3-(Cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-7-yl]acetonitrile
CID 823176
1,5-Diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 16394979
1,3,5,7-Tetramethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 14942463
3-Acetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 172640367
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
1-Ethyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 16394878
1,5-Dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one;hydrochloride
CID 69011048
3-Propan-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 82023861
3-Methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 84020932

Frequently Asked Questions

What is the IUPAC name of 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazoniabicyclo[3.3.1]nonan-3-yl]acetonitrile?
The IUPAC name of 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazoniabicyclo[3.3.1]nonan-3-yl]acetonitrile (CID 6947264) is 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazoniabicyclo[3.3.1]nonan-3-yl]acetonitrile.
What is the SMILES notation for 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazoniabicyclo[3.3.1]nonan-3-yl]acetonitrile?
The canonical SMILES for 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazoniabicyclo[3.3.1]nonan-3-yl]acetonitrile is CC12C[NH+](CC#N)CC(C)(C[NH+](CC#N)C1)C2=O.
What is the InChIKey of 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazoniabicyclo[3.3.1]nonan-3-yl]acetonitrile?
The InChIKey is ZOYVCEXSZKWFFE-UHFFFAOYSA-P. 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/p+2.
What are the key properties of 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazoniabicyclo[3.3.1]nonan-3-yl]acetonitrile?
2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazoniabicyclo[3.3.1]nonan-3-yl]acetonitrile has a molecular weight of 248.33 g/mol, XLogP of -2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(cyanomethyl)-1,5-dimethyl-9-oxo-3,7-diazoniabicyclo[3.3.1]nonan-3-yl]acetonitrile is sourced from PubChem (CID 6947264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).