1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile

C16H17N3O2 — CID 61133214

IUPAC1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile
SMILESN#CC1(N2C(=O)c3cccnc3C2=O)CCCCCCC1
InChIInChI=1S/C16H17N3O2/c17-11-16(8-4-2-1-3-5-9-16)19-14(20)12-7-6-10-18-13(12)15(19)21/h6-7,10H,1-5,8-9H2
InChIKeyDUMQJBBYAHYTQZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.68
Rot. Bonds1

About 1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile

1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile (PubChem CID 61133214) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile
PubChem CID61133214
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile
SMILESN#CC1(N2C(=O)c3cccnc3C2=O)CCCCCCC1
InChIInChI=1S/C16H17N3O2/c17-11-16(8-4-2-1-3-5-9-16)19-14(20)12-7-6-10-18-13(12)15(19)21/h6-7,10H,1-5,8-9H2
InChIKeyDUMQJBBYAHYTQZ-UHFFFAOYSA-N
XLogP2.68
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile
CID 63303747
1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile
CID 55170024
6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 106301468
6-methoxypyrrolo[3,4-b]pyridine-5,7-dione
CID 59172841
1-(3,5-dioxomorpholin-4-yl)cyclohexane-1-carbonitrile
CID 61328742
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpropanenitrile
CID 13246849
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile
CID 13246854
1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile
CID 61121944
6-(hydroxymethyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 2133484
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile
CID 61123534
2-(1-sulfanylcyclohexyl)isoindole-1,3-dione
CID 88768077
1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)cyclooctane-1-carbonitrile
CID 103551848

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile?
The IUPAC name of 1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile (CID 61133214) is 1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile?
The canonical SMILES for 1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile is N#CC1(N2C(=O)c3cccnc3C2=O)CCCCCCC1.
What is the InChIKey of 1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile?
The InChIKey is DUMQJBBYAHYTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-11-16(8-4-2-1-3-5-9-16)19-14(20)12-7-6-10-18-13(12)15(19)21/h6-7,10H,1-5,8-9H2.
What are the key properties of 1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile?
1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile has a molecular weight of 283.33 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile is sourced from PubChem (CID 61133214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).