2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile

C17H21N3O — CID 45074320

IUPAC2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCCC2(CCNCC2)C1=O
InChIInChI=1S/C17H21N3O/c18-12-14-4-1-2-5-15(14)13-20-11-3-6-17(16(20)21)7-9-19-10-8-17/h1-2,4-5,19H,3,6-11,13H2
InChIKeyARUWAZNSOMMHFN-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.05
Rot. Bonds2

About 2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile

2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile (PubChem CID 45074320) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
PubChem CID45074320
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCCC2(CCNCC2)C1=O
InChIInChI=1S/C17H21N3O/c18-12-14-4-1-2-5-15(14)13-20-11-3-6-17(16(20)21)7-9-19-10-8-17/h1-2,4-5,19H,3,6-11,13H2
InChIKeyARUWAZNSOMMHFN-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-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
CID 45074383
2-[(2-aminophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 45074352
2-[(2-iodophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 45074112
2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 45074340
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
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-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45074173
2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile
CID 103195728
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386

Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
The IUPAC name of 2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile (CID 45074320) is 2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile is N#Cc1ccccc1CN1CCCC2(CCNCC2)C1=O.
What is the InChIKey of 2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
The InChIKey is ARUWAZNSOMMHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c18-12-14-4-1-2-5-15(14)13-20-11-3-6-17(16(20)21)7-9-19-10-8-17/h1-2,4-5,19H,3,6-11,13H2.
What are the key properties of 2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
2-[(1-oxo-2,9-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-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile is sourced from PubChem (CID 45074320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).