2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile

C17H21N3O — CID 45074383

IUPAC2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCCC2(CCCNC2)C1=O
InChIInChI=1S/C17H21N3O/c18-11-14-5-1-2-6-15(14)12-20-10-4-8-17(16(20)21)7-3-9-19-13-17/h1-2,5-6,19H,3-4,7-10,12-13H2
InChIKeyGBVFFMAINKVOBH-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.05
Rot. Bonds2

About 2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile

2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile (PubChem CID 45074383) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
PubChem CID45074383
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCCC2(CCCNC2)C1=O
InChIInChI=1S/C17H21N3O/c18-11-14-5-1-2-6-15(14)12-20-10-4-8-17(16(20)21)7-3-9-19-13-17/h1-2,5-6,19H,3-4,7-10,12-13H2
InChIKeyGBVFFMAINKVOBH-UHFFFAOYSA-N
XLogP2.05
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
CID 45074320
2-[(2-iodophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 45074407
2-[(2-fluorophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride
CID 45074394
2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45074173
2-[(2-aminophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 45074352
2-[(3-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;hydrochloride
CID 45074374
7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56900937
(5S)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 95711606
2-[(4-nitrophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45074137
(5R)-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 97490526
7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56887747
(5R)-2-ethyl-2,9-diazaspiro[4.5]decan-1-one
CID 92775014

Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
The IUPAC name of 2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile (CID 45074383) is 2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile is N#Cc1ccccc1CN1CCCC2(CCCNC2)C1=O.
What is the InChIKey of 2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
The InChIKey is GBVFFMAINKVOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c18-11-14-5-1-2-6-15(14)12-20-10-4-8-17(16(20)21)7-3-9-19-13-17/h1-2,5-6,19H,3-4,7-10,12-13H2.
What are the key properties of 2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile has a molecular weight of 283.37 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile is sourced from PubChem (CID 45074383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).