3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile

C16H15N3O2 — CID 102894878

IUPAC3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile
SMILESN#Cc1cccc(N2C(=O)C3C4CCCC4CN3C2=O)c1
InChIInChI=1S/C16H15N3O2/c17-8-10-3-1-5-12(7-10)19-15(20)14-13-6-2-4-11(13)9-18(14)16(19)21/h1,3,5,7,11,13-14H,2,4,6,9H2
InChIKeyFZQZCABTZZTYLX-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.13
Rot. Bonds1

About 3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile

3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile (PubChem CID 102894878) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile
PubChem CID102894878
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile
SMILESN#Cc1cccc(N2C(=O)C3C4CCCC4CN3C2=O)c1
InChIInChI=1S/C16H15N3O2/c17-8-10-3-1-5-12(7-10)19-15(20)14-13-6-2-4-11(13)9-18(14)16(19)21/h1,3,5,7,11,13-14H,2,4,6,9H2
InChIKeyFZQZCABTZZTYLX-UHFFFAOYSA-N
XLogP2.13
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)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

4-(3-methoxyphenyl)-4,6-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 102894880
3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile
CID 107071997
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile
CID 103979496
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
CID 60790770
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile
CID 102816646
4-cyclopropyl-4,6-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 102894872
3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile
CID 63789453
3-[7-[2-(4-fluorophenoxy)ethyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzonitrile
CID 24734194
3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
CID 112597673
4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile
CID 99836248
4-[(8R,8aS)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile
CID 99836245
3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile?
The IUPAC name of 3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile (CID 102894878) is 3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile.
What is the SMILES notation for 3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile?
The canonical SMILES for 3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile is N#Cc1cccc(N2C(=O)C3C4CCCC4CN3C2=O)c1.
What is the InChIKey of 3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile?
The InChIKey is FZQZCABTZZTYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-8-10-3-1-5-12(7-10)19-15(20)14-13-6-2-4-11(13)9-18(14)16(19)21/h1,3,5,7,11,13-14H,2,4,6,9H2.
What are the key properties of 3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile?
3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile has a molecular weight of 281.31 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile is sourced from PubChem (CID 102894878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).