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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).