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

C14H12N2O2 — CID 103979496

IUPAC3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile
SMILESN#Cc1cccc(N2C(=O)C3CCCC3C2=O)c1
InChIInChI=1S/C14H12N2O2/c15-8-9-3-1-4-10(7-9)16-13(17)11-5-2-6-12(11)14(16)18/h1,3-4,7,11-12H,2,5-6H2
InChIKeyRVBVDEMHBBHTOC-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.85
Rot. Bonds1

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

3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile (PubChem CID 103979496) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile
PubChem CID103979496
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile
SMILESN#Cc1cccc(N2C(=O)C3CCCC3C2=O)c1
InChIInChI=1S/C14H12N2O2/c15-8-9-3-1-4-10(7-9)16-13(17)11-5-2-6-12(11)14(16)18/h1,3-4,7,11-12H,2,5-6H2
InChIKeyRVBVDEMHBBHTOC-UHFFFAOYSA-N
XLogP1.85
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
CID 60790770
2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 60812852
3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile
CID 102894878
3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile
CID 107071997
3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile
CID 63789453
(3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218118
3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile
CID 43385996
2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103979923
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile
CID 102816646
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
CID 112597673
3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile
CID 43558115

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile?
The IUPAC name of 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile (CID 103979496) is 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile.
What is the SMILES notation for 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile?
The canonical SMILES for 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile is N#Cc1cccc(N2C(=O)C3CCCC3C2=O)c1.
What is the InChIKey of 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile?
The InChIKey is RVBVDEMHBBHTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c15-8-9-3-1-4-10(7-9)16-13(17)11-5-2-6-12(11)14(16)18/h1,3-4,7,11-12H,2,5-6H2.
What are the key properties of 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile?
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile has a molecular weight of 240.26 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile is sourced from PubChem (CID 103979496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).