2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile

C16H16N2O3 — CID 114513535

IUPAC2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C16H16N2O3/c17-10-11-4-1-2-7-14(11)21-9-8-18-15(19)12-5-3-6-13(12)16(18)20/h1-2,4,7,12-13H,3,5-6,8-9H2
InChIKeyRHXKZTIDAAMIKP-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.72
Rot. Bonds4

About 2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile

2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile (PubChem CID 114513535) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile
PubChem CID114513535
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C16H16N2O3/c17-10-11-4-1-2-7-14(11)21-9-8-18-15(19)12-5-3-6-13(12)16(18)20/h1-2,4,7,12-13H,3,5-6,8-9H2
InChIKeyRHXKZTIDAAMIKP-UHFFFAOYSA-N
XLogP1.72
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile
CID 934406
2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile
CID 61238278
2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile
CID 106669436
3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile
CID 107115077
2-[2-(cyclopentylmethylsulfinyl)ethoxy]benzonitrile
CID 64698974
2-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714068
1-[2-(2-cyanophenoxy)ethyl]piperidine-4-carboxamide
CID 43288683
2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
CID 49234217
2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile
CID 116634750
2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile
CID 54882660
2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile
CID 43614065
2-[2-(5-fluoro-2-oxo-1-pyridinyl)ethoxy]benzonitrile
CID 99831528

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile (CID 114513535) is 2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile is N#Cc1ccccc1OCCN1C(=O)C2CCCC2C1=O.
What is the InChIKey of 2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile?
The InChIKey is RHXKZTIDAAMIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-10-11-4-1-2-7-14(11)21-9-8-18-15(19)12-5-3-6-13(12)16(18)20/h1-2,4,7,12-13H,3,5-6,8-9H2.
What are the key properties of 2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile?
2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile has a molecular weight of 284.31 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile is sourced from PubChem (CID 114513535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).