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

C15H13FN2O2 — CID 107115077

IUPAC3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CN2C(=O)C3CCCC3C2=O)c1F
InChIInChI=1S/C15H13FN2O2/c16-13-9(7-17)3-1-4-10(13)8-18-14(19)11-5-2-6-12(11)15(18)20/h1,3-4,11-12H,2,5-6,8H2
InChIKeySHGPAUCGUQLGTF-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.98
Rot. Bonds2

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

3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile (PubChem CID 107115077) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile
PubChem CID107115077
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CN2C(=O)C3CCCC3C2=O)c1F
InChIInChI=1S/C15H13FN2O2/c16-13-9(7-17)3-1-4-10(13)8-18-14(19)11-5-2-6-12(11)15(18)20/h1,3-4,11-12H,2,5-6,8H2
InChIKeySHGPAUCGUQLGTF-UHFFFAOYSA-N
XLogP1.98
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile (CID 107115077) is 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile is N#Cc1cccc(CN2C(=O)C3CCCC3C2=O)c1F.
What is the InChIKey of 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is SHGPAUCGUQLGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c16-13-9(7-17)3-1-4-10(13)8-18-14(19)11-5-2-6-12(11)15(18)20/h1,3-4,11-12H,2,5-6,8H2.
What are the key properties of 3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile?
3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 272.28 g/mol, XLogP of 1.98, 2 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)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107115077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).