1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile

C13H16N2O2 — CID 61122535

IUPAC1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile
SMILESCC1=CC(=O)N(C2(C#N)CCCCCC2)C1=O
InChIInChI=1S/C13H16N2O2/c1-10-8-11(16)15(12(10)17)13(9-14)6-4-2-3-5-7-13/h8H,2-7H2,1H3
InChIKeyYREUJDBGMYUNGC-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.92
Rot. Bonds1

About 1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile

1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile (PubChem CID 61122535) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile
PubChem CID61122535
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile
SMILESCC1=CC(=O)N(C2(C#N)CCCCCC2)C1=O
InChIInChI=1S/C13H16N2O2/c1-10-8-11(16)15(12(10)17)13(9-14)6-4-2-3-5-7-13/h8H,2-7H2,1H3
InChIKeyYREUJDBGMYUNGC-UHFFFAOYSA-N
XLogP1.92
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-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-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile (CID 61122535) is 1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile is CC1=CC(=O)N(C2(C#N)CCCCCC2)C1=O.
What is the InChIKey of 1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile?
The InChIKey is YREUJDBGMYUNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10-8-11(16)15(12(10)17)13(9-14)6-4-2-3-5-7-13/h8H,2-7H2,1H3.
What are the key properties of 1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile?
1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile has a molecular weight of 232.28 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 61122535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).