1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile

C14H20N2O2 — CID 61123539

IUPAC1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile
SMILESN#CC1(N2C(=O)CCCCC2=O)CCCCCC1
InChIInChI=1S/C14H20N2O2/c15-11-14(9-5-1-2-6-10-14)16-12(17)7-3-4-8-13(16)18/h1-10H2
InChIKeyVBKKFPKUAJXGNL-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.53
Rot. Bonds1

About 1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile

1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile (PubChem CID 61123539) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile
PubChem CID61123539
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile
SMILESN#CC1(N2C(=O)CCCCC2=O)CCCCCC1
InChIInChI=1S/C14H20N2O2/c15-11-14(9-5-1-2-6-10-14)16-12(17)7-3-4-8-13(16)18/h1-10H2
InChIKeyVBKKFPKUAJXGNL-UHFFFAOYSA-N
XLogP2.53
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.53
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

1-(3,5-dioxomorpholin-4-yl)cyclohexane-1-carbonitrile
CID 61328742
1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)cyclopentane-1-carbonitrile
CID 62932072
1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile
CID 55170024
1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclopentane-1-carbonitrile
CID 65298575
1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)cyclooctane-1-carbonitrile
CID 103551848
1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile
CID 61121944
1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile
CID 61122535
1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile
CID 63303747
1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691307
1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile
CID 61133214
1-(4,6-dioxo-7H-furo[3,2-c]pyridin-5-yl)cyclopentane-1-carbonitrile
CID 112749080
1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile
CID 168685153

Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile (CID 61123539) is 1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile is N#CC1(N2C(=O)CCCCC2=O)CCCCCC1.
What is the InChIKey of 1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile?
The InChIKey is VBKKFPKUAJXGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c15-11-14(9-5-1-2-6-10-14)16-12(17)7-3-4-8-13(16)18/h1-10H2.
What are the key properties of 1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile?
1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile has a molecular weight of 248.33 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 61123539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).